1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea

C158H196N28O19S5 — CID 158410531

IUPAC1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea
SMILESCCc1ccc(-c2cc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCNC(=O)C3(C)C)ccc2C)cn1.CN(C)CCOc1ccc(-c2cccc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCNC(=O)C3(C)C)c2)cn1.COc1ccc(-c2cc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCC(=O)N(C)CC3)ccc2C)cn1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(OCCCc2ccccn2)nc1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(OCCN(C)C)nc1
InChIInChI=1S/C36H42N6O4S.C32H42N6O4S.C31H40N6O4S.C30H37N5O3S.C29H35N5O4S/c1-23-12-14-26(20-27(23)24-13-15-30(39-22-24)46-19-9-11-25-10-7-8-16-37-25)40-34(45)41-31-28(21-29(47-31)35(2,3)4)32(43)42-18-17-38-33(44)36(42,5)6;1-20-9-11-22(17-23(20)21-10-12-26(34-19-21)42-16-15-37(7)8)35-30(41)36-27-24(18-25(43-27)31(2,3)4)28(39)38-14-13-33-29(40)32(38,5)6;1-30(2,3)24-18-23(27(38)37-14-13-32-28(39)31(37,4)5)26(42-24)35-29(40)34-22-10-8-9-20(17-22)21-11-12-25(33-19-21)41-16-15-36(6)7;1-8-20-12-10-19(17-32-20)22-15-21(11-9-18(22)2)33-28(38)34-25-23(16-24(39-25)29(3,4)5)26(36)35-14-13-31-27(37)30(35,6)7;1-18-7-9-20(15-21(18)19-8-10-24(38-6)30-17-19)31-28(37)32-26-22(16-23(39-26)29(2,3)4)27(36)34-12-11-25(35)33(5)13-14-34/h7-8,10,12-16,20-22H,9,11,17-19H2,1-6H3,(H,38,44)(H2,40,41,45);9-12,17-19H,13-16H2,1-8H3,(H,33,40)(H2,35,36,41);8-12,17-19H,13-16H2,1-7H3,(H,32,39)(H2,34,35,40);9-12,15-17H,8,13-14H2,1-7H3,(H,31,37)(H2,33,34,38);7-10,15-17H,11-14H2,1-6H3,(H2,31,32,37)
InChIKeyGZGGEXCFMHAEHA-UHFFFAOYSA-N
MW2951.82 g/mol
LogP28.56
Rot. Bonds35

About 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea

1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea (PubChem CID 158410531) has the molecular formula C158H196N28O19S5 and a molecular weight of 2951.82 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea
PubChem CID158410531
Molecular FormulaC158H196N28O19S5
Molecular Weight2951.82 g/mol
Exact Mass2949.38
IUPAC Name1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea
SMILESCCc1ccc(-c2cc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCNC(=O)C3(C)C)ccc2C)cn1.CN(C)CCOc1ccc(-c2cccc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCNC(=O)C3(C)C)c2)cn1.COc1ccc(-c2cc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCC(=O)N(C)CC3)ccc2C)cn1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(OCCCc2ccccn2)nc1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(OCCN(C)C)nc1
InChIInChI=1S/C36H42N6O4S.C32H42N6O4S.C31H40N6O4S.C30H37N5O3S.C29H35N5O4S/c1-23-12-14-26(20-27(23)24-13-15-30(39-22-24)46-19-9-11-25-10-7-8-16-37-25)40-34(45)41-31-28(21-29(47-31)35(2,3)4)32(43)42-18-17-38-33(44)36(42,5)6;1-20-9-11-22(17-23(20)21-10-12-26(34-19-21)42-16-15-37(7)8)35-30(41)36-27-24(18-25(43-27)31(2,3)4)28(39)38-14-13-33-29(40)32(38,5)6;1-30(2,3)24-18-23(27(38)37-14-13-32-28(39)31(37,4)5)26(42-24)35-29(40)34-22-10-8-9-20(17-22)21-11-12-25(33-19-21)41-16-15-36(6)7;1-8-20-12-10-19(17-32-20)22-15-21(11-9-18(22)2)33-28(38)34-25-23(16-24(39-25)29(3,4)5)26(36)35-14-13-31-27(37)30(35,6)7;1-18-7-9-20(15-21(18)19-8-10-24(38-6)30-17-19)31-28(37)32-26-22(16-23(39-26)29(2,3)4)27(36)34-12-11-25(35)33(5)13-14-34/h7-8,10,12-16,20-22H,9,11,17-19H2,1-6H3,(H,38,44)(H2,40,41,45);9-12,17-19H,13-16H2,1-8H3,(H,33,40)(H2,35,36,41);8-12,17-19H,13-16H2,1-7H3,(H,32,39)(H2,34,35,40);9-12,15-17H,8,13-14H2,1-7H3,(H,31,37)(H2,33,34,38);7-10,15-17H,11-14H2,1-6H3,(H2,31,32,37)
InChIKeyGZGGEXCFMHAEHA-UHFFFAOYSA-N
XLogP28.56
TPSA564.65 Ų
H-Bond Donors14
H-Bond Acceptors32
Rotatable Bonds35
Heavy Atoms210
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002951.82
LogP ≤ 528.56
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea with MolForge

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Launch Full Analysis

Related Compounds

1-[5-Tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-fluoro-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea
CID 44820347
1-[5-Tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]urea;1-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-3-[5-morpholin-4-yl-3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]urea;bis(1-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-3-[2-(trifluoromethyl)-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-oxazol-5-yl]urea);1-[4-methyl-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-3-[2-(trifluoromethyl)-4-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,3-thiazol-5-yl]urea
CID 158526038
1-[5-Tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(2-fluoro-4-pyridinyl)phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(1,3-oxazol-5-yl)phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(3-pyridin-3-ylphenyl)urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-(3-pyridin-4-ylphenyl)urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-methyl-3-pyridin-4-ylphenyl)urea
CID 162045330
1-[5-Tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]phenyl]urea
CID 44817856
1-[5-Tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]phenyl]urea
CID 44817859
1-[5-Tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]phenyl]urea
CID 44818209
1-[5-Tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea
CID 44818210
1-[5-Tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylphenyl]urea
CID 44818211
1-[5-Tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-4-methylphenyl]urea
CID 44818391
1-[5-Tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-piperazin-1-ylethoxy)-3-pyridinyl]phenyl]urea
CID 44818574
1-[5-Tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea
CID 44820345
1-[5-Tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]phenyl]urea
CID 44820346

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea?
The IUPAC name of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea (CID 158410531) is 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea.
What is the SMILES notation for 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea?
The canonical SMILES for 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea is CCc1ccc(-c2cc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCNC(=O)C3(C)C)ccc2C)cn1.CN(C)CCOc1ccc(-c2cccc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCNC(=O)C3(C)C)c2)cn1.COc1ccc(-c2cc(NC(=O)Nc3sc(C(C)(C)C)cc3C(=O)N3CCC(=O)N(C)CC3)ccc2C)cn1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(OCCCc2ccccn2)nc1.Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)C2(C)C)cc1-c1ccc(OCCN(C)C)nc1.
What is the InChIKey of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea?
The InChIKey is GZGGEXCFMHAEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N6O4S.C32H42N6O4S.C31H40N6O4S.C30H37N5O3S.C29H35N5O4S/c1-23-12-14-26(20-27(23)24-13-15-30(39-22-24)46-19-9-11-25-10-7-8-16-37-25)40-34(45)41-31-28(21-29(47-31)35(2,3)4)32(43)42-18-17-38-33(44)36(42,5)6;1-20-9-11-22(17-23(20)21-10-12-26(34-19-21)42-16-15-37(7)8)35-30(41)36-27-24(18-25(43-27)31(2,3)4)28(39)38-14-13-33-29(40)32(38,5)6;1-30(2,3)24-18-23(27(38)37-14-13-32-28(39)31(37,4)5)26(42-24)35-29(40)34-22-10-8-9-20(17-22)21-11-12-25(33-19-21)41-16-15-36(6)7;1-8-20-12-10-19(17-32-20)22-15-21(11-9-18(22)2)33-28(38)34-25-23(16-24(39-25)29(3,4)5)26(36)35-14-13-31-27(37)30(35,6)7;1-18-7-9-20(15-21(18)19-8-10-24(38-6)30-17-19)31-28(37)32-26-22(16-23(39-26)29(2,3)4)27(36)34-12-11-25(35)33(5)13-14-34/h7-8,10,12-16,20-22H,9,11,17-19H2,1-6H3,(H,38,44)(H2,40,41,45);9-12,17-19H,13-16H2,1-8H3,(H,33,40)(H2,35,36,41);8-12,17-19H,13-16H2,1-7H3,(H,32,39)(H2,34,35,40);9-12,15-17H,8,13-14H2,1-7H3,(H,31,37)(H2,33,34,38);7-10,15-17H,11-14H2,1-6H3,(H2,31,32,37).
What are the key properties of 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea?
1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea has a molecular weight of 2951.82 g/mol, XLogP of 28.56, 35 rotatable bonds, 14 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[3-(6-ethyl-3-pyridinyl)-4-methylphenyl]urea;1-[5-tert-butyl-3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)thiophen-2-yl]-3-[4-methyl-3-[6-(3-pyridin-2-ylpropoxy)-3-pyridinyl]phenyl]urea;1-[5-tert-butyl-3-(4-methyl-5-oxo-1,4-diazepane-1-carbonyl)thiophen-2-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea is sourced from PubChem (CID 158410531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).