(2E)-N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-2-morpholin-4-ylimino-N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide

C128H164N28O31S11 — CID 172961255

IUPAC(2E)-N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-2-morpholin-4-ylimino-N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide
SMILESCC(=O)N1CCN(Cc2cnc(NC(=O)/C(=N/N3CCOCC3)c3ccc(S(=O)(=O)[C@H]4CCOC4)cc3)s2)C[C@@H]1C.CN(C)CCCOc1ccc2nc(NC(=O)/C(=N/N3CCOCC3)c3ccc(S(=O)(=O)[C@H]4CCOC4)cc3)sc2n1.CN(C)CCOc1ccc2nc(NC(=O)/C(=N/N3CCOCC3)c3ccc(S(=O)(=O)[C@H]4CCOC4)cc3)sc2n1.O=C(Nc1ncc(CN2CCOCC2)s1)/C(=N/N1CCOCC1)c1ccc(S(=O)(=O)[C@H]2CCOC2)cc1.O=C(Nc1ncc(CN2CCS(=O)(=O)CC2)s1)/C(=N/N1CCOCC1)c1ccc(S(=O)(=O)[C@H]2CCOC2)cc1
InChIInChI=1S/C27H34N6O6S2.C27H36N6O6S2.C26H32N6O6S2.C24H31N5O7S3.C24H31N5O6S2/c1-32(2)11-3-14-39-23-9-8-22-26(29-23)40-27(28-22)30-25(34)24(31-33-12-16-37-17-13-33)19-4-6-20(7-5-19)41(35,36)21-10-15-38-18-21;1-19-16-31(8-9-33(19)20(2)34)17-22-15-28-27(40-22)29-26(35)25(30-32-10-13-38-14-11-32)21-3-5-23(6-4-21)41(36,37)24-7-12-39-18-24;1-31(2)10-16-38-22-8-7-21-25(28-22)39-26(27-21)29-24(33)23(30-32-11-14-36-15-12-32)18-3-5-19(6-4-18)40(34,35)20-9-13-37-17-20;30-23(26-24-25-15-19(37-24)16-28-8-13-38(31,32)14-9-28)22(27-29-6-11-35-12-7-29)18-1-3-20(4-2-18)39(33,34)21-5-10-36-17-21;30-23(26-24-25-15-19(36-24)16-28-6-11-33-12-7-28)22(27-29-8-13-34-14-9-29)18-1-3-20(4-2-18)37(31,32)21-5-10-35-17-21/h4-9,21H,3,10-18H2,1-2H3,(H,28,30,34);3-6,15,19,24H,7-14,16-18H2,1-2H3,(H,28,29,35);3-8,20H,9-17H2,1-2H3,(H,27,29,33);1-4,15,21H,5-14,16-17H2,(H,25,26,30);1-4,15,21H,5-14,16-17H2,(H,25,26,30)/b31-24+;30-25+;30-23+;2*27-22+/t21-;19-,24-;20-;2*21-/m00000/s1
InChIKeyXJQHZAGCUQNIOX-VOFZEPQXSA-N
MW2943.62 g/mol
LogP7.39
Rot. Bonds45

About (2E)-N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-2-morpholin-4-ylimino-N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide

(2E)-N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-2-morpholin-4-ylimino-N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide (PubChem CID 172961255) has the molecular formula C128H164N28O31S11 and a molecular weight of 2943.62 g/mol. Its IUPAC name is (2E)-N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-2-morpholin-4-ylimino-N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound Name(2E)-N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-2-morpholin-4-ylimino-N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide
PubChem CID172961255
Molecular FormulaC128H164N28O31S11
Molecular Weight2943.62 g/mol
Exact Mass2940.90
IUPAC Name(2E)-N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-2-morpholin-4-ylimino-N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide
SMILESCC(=O)N1CCN(Cc2cnc(NC(=O)/C(=N/N3CCOCC3)c3ccc(S(=O)(=O)[C@H]4CCOC4)cc3)s2)C[C@@H]1C.CN(C)CCCOc1ccc2nc(NC(=O)/C(=N/N3CCOCC3)c3ccc(S(=O)(=O)[C@H]4CCOC4)cc3)sc2n1.CN(C)CCOc1ccc2nc(NC(=O)/C(=N/N3CCOCC3)c3ccc(S(=O)(=O)[C@H]4CCOC4)cc3)sc2n1.O=C(Nc1ncc(CN2CCOCC2)s1)/C(=N/N1CCOCC1)c1ccc(S(=O)(=O)[C@H]2CCOC2)cc1.O=C(Nc1ncc(CN2CCS(=O)(=O)CC2)s1)/C(=N/N1CCOCC1)c1ccc(S(=O)(=O)[C@H]2CCOC2)cc1
InChIInChI=1S/C27H34N6O6S2.C27H36N6O6S2.C26H32N6O6S2.C24H31N5O7S3.C24H31N5O6S2/c1-32(2)11-3-14-39-23-9-8-22-26(29-23)40-27(28-22)30-25(34)24(31-33-12-16-37-17-13-33)19-4-6-20(7-5-19)41(35,36)21-10-15-38-18-21;1-19-16-31(8-9-33(19)20(2)34)17-22-15-28-27(40-22)29-26(35)25(30-32-10-13-38-14-11-32)21-3-5-23(6-4-21)41(36,37)24-7-12-39-18-24;1-31(2)10-16-38-22-8-7-21-25(28-22)39-26(27-21)29-24(33)23(30-32-11-14-36-15-12-32)18-3-5-19(6-4-18)40(34,35)20-9-13-37-17-20;30-23(26-24-25-15-19(37-24)16-28-8-13-38(31,32)14-9-28)22(27-29-6-11-35-12-7-29)18-1-3-20(4-2-18)39(33,34)21-5-10-36-17-21;30-23(26-24-25-15-19(36-24)16-28-6-11-33-12-7-28)22(27-29-8-13-34-14-9-29)18-1-3-20(4-2-18)37(31,32)21-5-10-35-17-21/h4-9,21H,3,10-18H2,1-2H3,(H,28,30,34);3-6,15,19,24H,7-14,16-18H2,1-2H3,(H,28,29,35);3-8,20H,9-17H2,1-2H3,(H,27,29,33);1-4,15,21H,5-14,16-17H2,(H,25,26,30);1-4,15,21H,5-14,16-17H2,(H,25,26,30)/b31-24+;30-25+;30-23+;2*27-22+/t21-;19-,24-;20-;2*21-/m00000/s1
InChIKeyXJQHZAGCUQNIOX-VOFZEPQXSA-N
XLogP7.39
TPSA675.07 Ų
H-Bond Donors5
H-Bond Acceptors58
Rotatable Bonds45
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002943.62
LogP ≤ 57.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1058

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2E)-N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-2-morpholin-4-ylimino-N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide with MolForge

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Related Compounds

(2E)-N-[5-[(3S)-1-methylpyrrolidin-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide
CID 57629798
(2E)-2-[(1-methylpyrazol-3-yl)methoxyimino]-N-[5-[(3R)-1-methylpyrrolidin-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide
CID 57629904
(2E)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-[(1-methylpyrazol-3-yl)methoxyimino]-N-[5-[(3R)-1-methylpyrrolidin-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide
CID 57630076
(2E)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-[(1-methylpyrazol-3-yl)methoxyimino]-N-[5-[(3S)-1-methylpyrrolidin-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide
CID 57630795
(2E)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide
CID 57630803
(2E)-2-[(1-methylpyrazol-3-yl)methoxyimino]-N-[5-[(3S)-1-methylpyrrolidin-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide
CID 57630971
(2E)-N-[5-[(3R)-1-methylpyrrolidin-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-2-(1,3-thiazol-2-ylmethoxyimino)acetamide
CID 57631223
(2E)-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-morpholin-4-ylimino-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide
CID 59285052
(2E)-2-[4-(3-methoxypropylsulfonyl)phenyl]-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide
CID 59285066
(2E)-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide
CID 59285106
(2E)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide
CID 59285138
(2E)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]-N-[5-(2-pyrrolidin-1-ylethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide
CID 59285156

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-2-morpholin-4-ylimino-N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide?
The IUPAC name of (2E)-N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-2-morpholin-4-ylimino-N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide (CID 172961255) is (2E)-N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-2-morpholin-4-ylimino-N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for (2E)-N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-2-morpholin-4-ylimino-N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide?
The canonical SMILES for (2E)-N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-2-morpholin-4-ylimino-N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide is CC(=O)N1CCN(Cc2cnc(NC(=O)/C(=N/N3CCOCC3)c3ccc(S(=O)(=O)[C@H]4CCOC4)cc3)s2)C[C@@H]1C.CN(C)CCCOc1ccc2nc(NC(=O)/C(=N/N3CCOCC3)c3ccc(S(=O)(=O)[C@H]4CCOC4)cc3)sc2n1.CN(C)CCOc1ccc2nc(NC(=O)/C(=N/N3CCOCC3)c3ccc(S(=O)(=O)[C@H]4CCOC4)cc3)sc2n1.O=C(Nc1ncc(CN2CCOCC2)s1)/C(=N/N1CCOCC1)c1ccc(S(=O)(=O)[C@H]2CCOC2)cc1.O=C(Nc1ncc(CN2CCS(=O)(=O)CC2)s1)/C(=N/N1CCOCC1)c1ccc(S(=O)(=O)[C@H]2CCOC2)cc1.
What is the InChIKey of (2E)-N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-2-morpholin-4-ylimino-N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide?
The InChIKey is XJQHZAGCUQNIOX-VOFZEPQXSA-N. The full InChI is InChI=1S/C27H34N6O6S2.C27H36N6O6S2.C26H32N6O6S2.C24H31N5O7S3.C24H31N5O6S2/c1-32(2)11-3-14-39-23-9-8-22-26(29-23)40-27(28-22)30-25(34)24(31-33-12-16-37-17-13-33)19-4-6-20(7-5-19)41(35,36)21-10-15-38-18-21;1-19-16-31(8-9-33(19)20(2)34)17-22-15-28-27(40-22)29-26(35)25(30-32-10-13-38-14-11-32)21-3-5-23(6-4-21)41(36,37)24-7-12-39-18-24;1-31(2)10-16-38-22-8-7-21-25(28-22)39-26(27-21)29-24(33)23(30-32-11-14-36-15-12-32)18-3-5-19(6-4-18)40(34,35)20-9-13-37-17-20;30-23(26-24-25-15-19(37-24)16-28-8-13-38(31,32)14-9-28)22(27-29-6-11-35-12-7-29)18-1-3-20(4-2-18)39(33,34)21-5-10-36-17-21;30-23(26-24-25-15-19(36-24)16-28-6-11-33-12-7-28)22(27-29-8-13-34-14-9-29)18-1-3-20(4-2-18)37(31,32)21-5-10-35-17-21/h4-9,21H,3,10-18H2,1-2H3,(H,28,30,34);3-6,15,19,24H,7-14,16-18H2,1-2H3,(H,28,29,35);3-8,20H,9-17H2,1-2H3,(H,27,29,33);1-4,15,21H,5-14,16-17H2,(H,25,26,30);1-4,15,21H,5-14,16-17H2,(H,25,26,30)/b31-24+;30-25+;30-23+;2*27-22+/t21-;19-,24-;20-;2*21-/m00000/s1.
What are the key properties of (2E)-N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-2-morpholin-4-ylimino-N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide?
(2E)-N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-2-morpholin-4-ylimino-N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide has a molecular weight of 2943.62 g/mol, XLogP of 7.39, 45 rotatable bonds, 5 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-N-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-thiazol-2-yl]-2-morpholin-4-ylimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide;(2E)-2-morpholin-4-ylimino-N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 172961255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).