N-[5-[5-[(3R)-4-[2-[(dimethylamino)methyl]prop-2-enoyl]-3-methyl-1,4-diazepane-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[2-fluoro-4-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclobutanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclobutanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-3-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-4-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1,2-thiazole-4-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide

C199H221FN36O31S18 — CID 161168198

IUPACN-[5-[5-[(3R)-4-[2-[(dimethylamino)methyl]prop-2-enoyl]-3-methyl-1,4-diazepane-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[2-fluoro-4-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclobutanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclobutanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-3-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-4-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1,2-thiazole-4-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide
SMILESC=C(CN(C)C)C(=O)N1CCCN(C(=O)c2cc(Sc3cnc(NC(=O)C4CC4)s3)c(C)cc2OC)C[C@H]1C.C=CC(=O)N1CCCN(C(=O)c2cc(Sc3cnc(NC(=O)C4CC4)s3)c(F)cc2C)C[C@H]1C.C=CC(=O)N1CCCN(C(=O)c2cc(Sc3cnc(NC(=O)C4CCC4)s3)c(C)cc2OC)C[C@H]1C.C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)C4CCC4)s3)c(C)cc2OC)CC1.C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4cccnc4)s3)c(C)cc2OC)CC1.C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccncc4)s3)c(C)cc2OC)CC1.C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccsc4)s3)c(C)cc2OC)CC1.C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4cnsc4)s3)c(C)cc2OC)CC1
InChIInChI=1S/C28H37N5O4S2.C26H32N4O4S2.2C25H25N5O4S2.C24H27FN4O3S2.C24H24N4O4S3.C24H28N4O4S2.C23H23N5O4S3/c1-17-12-22(37-6)21(13-23(17)38-24-14-29-28(39-24)30-25(34)20-8-9-20)27(36)32-10-7-11-33(19(3)16-32)26(35)18(2)15-31(4)5;1-5-22(31)30-11-7-10-29(15-17(30)3)25(33)19-13-21(16(2)12-20(19)34-4)35-23-14-27-26(36-23)28-24(32)18-8-6-9-18;1-4-21(31)29-9-11-30(12-10-29)24(33)18-14-20(16(2)13-19(18)34-3)35-22-15-27-25(36-22)28-23(32)17-5-7-26-8-6-17;1-4-21(31)29-8-10-30(11-9-29)24(33)18-13-20(16(2)12-19(18)34-3)35-22-15-27-25(36-22)28-23(32)17-6-5-7-26-14-17;1-4-20(30)29-9-5-8-28(13-15(29)3)23(32)17-11-19(18(25)10-14(17)2)33-21-12-26-24(34-21)27-22(31)16-6-7-16;1-4-20(29)27-6-8-28(9-7-27)23(31)17-12-19(15(2)11-18(17)32-3)34-21-13-25-24(35-21)26-22(30)16-5-10-33-14-16;1-4-20(29)27-8-10-28(11-9-27)23(31)17-13-19(15(2)12-18(17)32-3)33-21-14-25-24(34-21)26-22(30)16-6-5-7-16;1-4-19(29)27-5-7-28(8-6-27)22(31)16-10-18(14(2)9-17(16)32-3)34-20-12-24-23(35-20)26-21(30)15-11-25-33-13-15/h12-14,19-20H,2,7-11,15-16H2,1,3-6H3,(H,29,30,34);5,12-14,17-18H,1,6-11,15H2,2-4H3,(H,27,28,32);4-8,13-15H,1,9-12H2,2-3H3,(H,27,28,32);4-7,12-15H,1,8-11H2,2-3H3,(H,27,28,32);4,10-12,15-16H,1,5-9,13H2,2-3H3,(H,26,27,31);4-5,10-14H,1,6-9H2,2-3H3,(H,25,26,30);4,12-14,16H,1,5-11H2,2-3H3,(H,25,26,30);4,9-13H,1,5-8H2,2-3H3,(H,24,26,30)/t19-;17-;;;15-;;;/m11..1.../s1
InChIKeyUQVHRDQYHMBJPV-VUKDHKLRSA-N
MW4209.38 g/mol
LogP32.54
Rot. Bonds57

About N-[5-[5-[(3R)-4-[2-[(dimethylamino)methyl]prop-2-enoyl]-3-methyl-1,4-diazepane-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[2-fluoro-4-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclobutanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclobutanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-3-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-4-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1,2-thiazole-4-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide

N-[5-[5-[(3R)-4-[2-[(dimethylamino)methyl]prop-2-enoyl]-3-methyl-1,4-diazepane-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[2-fluoro-4-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclobutanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclobutanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-3-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-4-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1,2-thiazole-4-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide (PubChem CID 161168198) has the molecular formula C199H221FN36O31S18 and a molecular weight of 4209.38 g/mol. Its IUPAC name is N-[5-[5-[(3R)-4-[2-[(dimethylamino)methyl]prop-2-enoyl]-3-methyl-1,4-diazepane-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[2-fluoro-4-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclobutanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclobutanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-3-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-4-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1,2-thiazole-4-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[5-[5-[(3R)-4-[2-[(dimethylamino)methyl]prop-2-enoyl]-3-methyl-1,4-diazepane-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[2-fluoro-4-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclobutanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclobutanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-3-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-4-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1,2-thiazole-4-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide
PubChem CID161168198
Molecular FormulaC199H221FN36O31S18
Molecular Weight4209.38 g/mol
Exact Mass4205.18
IUPAC NameN-[5-[5-[(3R)-4-[2-[(dimethylamino)methyl]prop-2-enoyl]-3-methyl-1,4-diazepane-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[2-fluoro-4-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclobutanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclobutanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-3-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-4-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1,2-thiazole-4-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide
SMILESC=C(CN(C)C)C(=O)N1CCCN(C(=O)c2cc(Sc3cnc(NC(=O)C4CC4)s3)c(C)cc2OC)C[C@H]1C.C=CC(=O)N1CCCN(C(=O)c2cc(Sc3cnc(NC(=O)C4CC4)s3)c(F)cc2C)C[C@H]1C.C=CC(=O)N1CCCN(C(=O)c2cc(Sc3cnc(NC(=O)C4CCC4)s3)c(C)cc2OC)C[C@H]1C.C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)C4CCC4)s3)c(C)cc2OC)CC1.C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4cccnc4)s3)c(C)cc2OC)CC1.C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccncc4)s3)c(C)cc2OC)CC1.C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccsc4)s3)c(C)cc2OC)CC1.C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4cnsc4)s3)c(C)cc2OC)CC1
InChIInChI=1S/C28H37N5O4S2.C26H32N4O4S2.2C25H25N5O4S2.C24H27FN4O3S2.C24H24N4O4S3.C24H28N4O4S2.C23H23N5O4S3/c1-17-12-22(37-6)21(13-23(17)38-24-14-29-28(39-24)30-25(34)20-8-9-20)27(36)32-10-7-11-33(19(3)16-32)26(35)18(2)15-31(4)5;1-5-22(31)30-11-7-10-29(15-17(30)3)25(33)19-13-21(16(2)12-20(19)34-4)35-23-14-27-26(36-23)28-24(32)18-8-6-9-18;1-4-21(31)29-9-11-30(12-10-29)24(33)18-14-20(16(2)13-19(18)34-3)35-22-15-27-25(36-22)28-23(32)17-5-7-26-8-6-17;1-4-21(31)29-8-10-30(11-9-29)24(33)18-13-20(16(2)12-19(18)34-3)35-22-15-27-25(36-22)28-23(32)17-6-5-7-26-14-17;1-4-20(30)29-9-5-8-28(13-15(29)3)23(32)17-11-19(18(25)10-14(17)2)33-21-12-26-24(34-21)27-22(31)16-6-7-16;1-4-20(29)27-6-8-28(9-7-27)23(31)17-12-19(15(2)11-18(17)32-3)34-21-13-25-24(35-21)26-22(30)16-5-10-33-14-16;1-4-20(29)27-8-10-28(11-9-27)23(31)17-13-19(15(2)12-18(17)32-3)33-21-14-25-24(34-21)26-22(30)16-6-5-7-16;1-4-19(29)27-5-7-28(8-6-27)22(31)16-10-18(14(2)9-17(16)32-3)34-20-12-24-23(35-20)26-21(30)15-11-25-33-13-15/h12-14,19-20H,2,7-11,15-16H2,1,3-6H3,(H,29,30,34);5,12-14,17-18H,1,6-11,15H2,2-4H3,(H,27,28,32);4-8,13-15H,1,9-12H2,2-3H3,(H,27,28,32);4-7,12-15H,1,8-11H2,2-3H3,(H,27,28,32);4,10-12,15-16H,1,5-9,13H2,2-3H3,(H,26,27,31);4-5,10-14H,1,6-9H2,2-3H3,(H,25,26,30);4,12-14,16H,1,5-11H2,2-3H3,(H,25,26,30);4,9-13H,1,5-8H2,2-3H3,(H,24,26,30)/t19-;17-;;;15-;;;/m11..1.../s1
InChIKeyUQVHRDQYHMBJPV-VUKDHKLRSA-N
XLogP32.54
TPSA767.40 Ų
H-Bond Donors8
H-Bond Acceptors61
Rotatable Bonds57
Heavy Atoms285
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004209.38
LogP ≤ 532.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1061

Analyze N-[5-[5-[(3R)-4-[2-[(dimethylamino)methyl]prop-2-enoyl]-3-methyl-1,4-diazepane-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[2-fluoro-4-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclobutanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclobutanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-3-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-4-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1,2-thiazole-4-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[(3R)-4-[2-[(dimethylamino)methyl]prop-2-enoyl]-3-methyl-1,4-diazepane-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[2-fluoro-4-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclobutanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclobutanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-3-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-4-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1,2-thiazole-4-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide?
The IUPAC name of N-[5-[5-[(3R)-4-[2-[(dimethylamino)methyl]prop-2-enoyl]-3-methyl-1,4-diazepane-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[2-fluoro-4-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclobutanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclobutanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-3-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-4-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1,2-thiazole-4-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide (CID 161168198) is N-[5-[5-[(3R)-4-[2-[(dimethylamino)methyl]prop-2-enoyl]-3-methyl-1,4-diazepane-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[2-fluoro-4-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclobutanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclobutanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-3-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-4-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1,2-thiazole-4-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide.
What is the SMILES notation for N-[5-[5-[(3R)-4-[2-[(dimethylamino)methyl]prop-2-enoyl]-3-methyl-1,4-diazepane-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[2-fluoro-4-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclobutanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclobutanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-3-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-4-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1,2-thiazole-4-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide?
The canonical SMILES for N-[5-[5-[(3R)-4-[2-[(dimethylamino)methyl]prop-2-enoyl]-3-methyl-1,4-diazepane-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[2-fluoro-4-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclobutanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclobutanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-3-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-4-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1,2-thiazole-4-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide is C=C(CN(C)C)C(=O)N1CCCN(C(=O)c2cc(Sc3cnc(NC(=O)C4CC4)s3)c(C)cc2OC)C[C@H]1C.C=CC(=O)N1CCCN(C(=O)c2cc(Sc3cnc(NC(=O)C4CC4)s3)c(F)cc2C)C[C@H]1C.C=CC(=O)N1CCCN(C(=O)c2cc(Sc3cnc(NC(=O)C4CCC4)s3)c(C)cc2OC)C[C@H]1C.C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)C4CCC4)s3)c(C)cc2OC)CC1.C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4cccnc4)s3)c(C)cc2OC)CC1.C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccncc4)s3)c(C)cc2OC)CC1.C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccsc4)s3)c(C)cc2OC)CC1.C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4cnsc4)s3)c(C)cc2OC)CC1.
What is the InChIKey of N-[5-[5-[(3R)-4-[2-[(dimethylamino)methyl]prop-2-enoyl]-3-methyl-1,4-diazepane-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[2-fluoro-4-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclobutanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclobutanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-3-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-4-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1,2-thiazole-4-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide?
The InChIKey is UQVHRDQYHMBJPV-VUKDHKLRSA-N. The full InChI is InChI=1S/C28H37N5O4S2.C26H32N4O4S2.2C25H25N5O4S2.C24H27FN4O3S2.C24H24N4O4S3.C24H28N4O4S2.C23H23N5O4S3/c1-17-12-22(37-6)21(13-23(17)38-24-14-29-28(39-24)30-25(34)20-8-9-20)27(36)32-10-7-11-33(19(3)16-32)26(35)18(2)15-31(4)5;1-5-22(31)30-11-7-10-29(15-17(30)3)25(33)19-13-21(16(2)12-20(19)34-4)35-23-14-27-26(36-23)28-24(32)18-8-6-9-18;1-4-21(31)29-9-11-30(12-10-29)24(33)18-14-20(16(2)13-19(18)34-3)35-22-15-27-25(36-22)28-23(32)17-5-7-26-8-6-17;1-4-21(31)29-8-10-30(11-9-29)24(33)18-13-20(16(2)12-19(18)34-3)35-22-15-27-25(36-22)28-23(32)17-6-5-7-26-14-17;1-4-20(30)29-9-5-8-28(13-15(29)3)23(32)17-11-19(18(25)10-14(17)2)33-21-12-26-24(34-21)27-22(31)16-6-7-16;1-4-20(29)27-6-8-28(9-7-27)23(31)17-12-19(15(2)11-18(17)32-3)34-21-13-25-24(35-21)26-22(30)16-5-10-33-14-16;1-4-20(29)27-8-10-28(11-9-27)23(31)17-13-19(15(2)12-18(17)32-3)33-21-14-25-24(34-21)26-22(30)16-6-5-7-16;1-4-19(29)27-5-7-28(8-6-27)22(31)16-10-18(14(2)9-17(16)32-3)34-20-12-24-23(35-20)26-21(30)15-11-25-33-13-15/h12-14,19-20H,2,7-11,15-16H2,1,3-6H3,(H,29,30,34);5,12-14,17-18H,1,6-11,15H2,2-4H3,(H,27,28,32);4-8,13-15H,1,9-12H2,2-3H3,(H,27,28,32);4-7,12-15H,1,8-11H2,2-3H3,(H,27,28,32);4,10-12,15-16H,1,5-9,13H2,2-3H3,(H,26,27,31);4-5,10-14H,1,6-9H2,2-3H3,(H,25,26,30);4,12-14,16H,1,5-11H2,2-3H3,(H,25,26,30);4,9-13H,1,5-8H2,2-3H3,(H,24,26,30)/t19-;17-;;;15-;;;/m11..1.../s1.
What are the key properties of N-[5-[5-[(3R)-4-[2-[(dimethylamino)methyl]prop-2-enoyl]-3-methyl-1,4-diazepane-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[2-fluoro-4-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclobutanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclobutanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-3-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-4-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1,2-thiazole-4-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide?
N-[5-[5-[(3R)-4-[2-[(dimethylamino)methyl]prop-2-enoyl]-3-methyl-1,4-diazepane-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[2-fluoro-4-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclobutanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclobutanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-3-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-4-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1,2-thiazole-4-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide has a molecular weight of 4209.38 g/mol, XLogP of 32.54, 57 rotatable bonds, 8 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-[(3R)-4-[2-[(dimethylamino)methyl]prop-2-enoyl]-3-methyl-1,4-diazepane-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[2-fluoro-4-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide;N-[5-[4-methoxy-2-methyl-5-[(3R)-3-methyl-4-prop-2-enoyl-1,4-diazepane-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclobutanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]cyclobutanecarboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-3-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]pyridine-4-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1,2-thiazole-4-carboxamide;N-[5-[4-methoxy-2-methyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]thiophene-3-carboxamide is sourced from PubChem (CID 161168198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).