1-[2-(cyclopentanecarbonyl)-4-(dimethylamino)-N-[[5-(1H-imidazol-2-ylsulfonyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-[5-(1H-imidazol-2-ylsulfonyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea

C58H60N12O9S6 — CID 87417405

IUPAC1-[2-(cyclopentanecarbonyl)-4-(dimethylamino)-N-[[5-(1H-imidazol-2-ylsulfonyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-[5-(1H-imidazol-2-ylsulfonyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea
SMILESCN(C)c1ccc(N(C(=O)Nc2nc(CSc3ccccc3)c(S(=O)(=O)c3ncc[nH]3)s2)N(C(=O)Nc2nc(CSc3ccccc3)c(S(=O)(=O)c3ncc[nH]3)s2)c2ccc(N3CCOCC3)cc2C(=O)C2CCCC2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C58H60N12O9S6/c1-67(2)39-21-23-47(43(33-39)49(71)37-13-9-10-14-37)69(57(73)65-53-63-45(35-80-41-17-5-3-6-18-41)51(82-53)84(75,76)55-59-25-26-60-55)70(48-24-22-40(68-29-31-79-32-30-68)34-44(48)50(72)38-15-11-12-16-38)58(74)66-54-64-46(36-81-42-19-7-4-8-20-42)52(83-54)85(77,78)56-61-27-28-62-56/h3-8,17-28,33-34,37-38H,9-16,29-32,35-36H2,1-2H3,(H,59,60)(H,61,62)(H,63,65,73)(H,64,66,74)
InChIKeyAUGYZUMCYKYYJP-UHFFFAOYSA-N
MW1261.59 g/mol
LogP11.64
Rot. Bonds20

About 1-[2-(cyclopentanecarbonyl)-4-(dimethylamino)-N-[[5-(1H-imidazol-2-ylsulfonyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-[5-(1H-imidazol-2-ylsulfonyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea

1-[2-(cyclopentanecarbonyl)-4-(dimethylamino)-N-[[5-(1H-imidazol-2-ylsulfonyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-[5-(1H-imidazol-2-ylsulfonyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea (PubChem CID 87417405) has the molecular formula C58H60N12O9S6 and a molecular weight of 1261.59 g/mol. Its IUPAC name is 1-[2-(cyclopentanecarbonyl)-4-(dimethylamino)-N-[[5-(1H-imidazol-2-ylsulfonyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-[5-(1H-imidazol-2-ylsulfonyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(cyclopentanecarbonyl)-4-(dimethylamino)-N-[[5-(1H-imidazol-2-ylsulfonyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-[5-(1H-imidazol-2-ylsulfonyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea
PubChem CID87417405
Molecular FormulaC58H60N12O9S6
Molecular Weight1261.59 g/mol
Exact Mass1260.29
IUPAC Name1-[2-(cyclopentanecarbonyl)-4-(dimethylamino)-N-[[5-(1H-imidazol-2-ylsulfonyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-[5-(1H-imidazol-2-ylsulfonyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea
SMILESCN(C)c1ccc(N(C(=O)Nc2nc(CSc3ccccc3)c(S(=O)(=O)c3ncc[nH]3)s2)N(C(=O)Nc2nc(CSc3ccccc3)c(S(=O)(=O)c3ncc[nH]3)s2)c2ccc(N3CCOCC3)cc2C(=O)C2CCCC2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C58H60N12O9S6/c1-67(2)39-21-23-47(43(33-39)49(71)37-13-9-10-14-37)69(57(73)65-53-63-45(35-80-41-17-5-3-6-18-41)51(82-53)84(75,76)55-59-25-26-60-55)70(48-24-22-40(68-29-31-79-32-30-68)34-44(48)50(72)38-15-11-12-16-38)58(74)66-54-64-46(36-81-42-19-7-4-8-20-42)52(83-54)85(77,78)56-61-27-28-62-56/h3-8,17-28,33-34,37-38H,9-16,29-32,35-36H2,1-2H3,(H,59,60)(H,61,62)(H,63,65,73)(H,64,66,74)
InChIKeyAUGYZUMCYKYYJP-UHFFFAOYSA-N
XLogP11.64
TPSA265.95 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001261.59
LogP ≤ 511.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[2-(cyclopentanecarbonyl)-4-(dimethylamino)-N-[[5-(1H-imidazol-2-ylsulfonyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-[5-(1H-imidazol-2-ylsulfonyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea with MolForge

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Related Compounds

2-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfonyl)-1,3-thiazole-4-carboxylic acid
CID 87230293
1-[2-(cyclopentanecarbonyl)-4-(dimethylamino)-N-[[5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-[5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-2-yl]urea
CID 87417195
1-[4-chloro-2-(cyclopentanecarbonyl)phenyl]-3-[5-(1H-imidazol-2-ylsulfonyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea;1-[2-(cyclopentanecarbonyl)phenyl]-3-[5-(1H-imidazol-2-ylsulfonyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea
CID 87417279
2-[2-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid
CID 87230019
2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-methylsulfonyl-1,3-thiazole-4-carboxylic acid;1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-(5-methylsulfonyl-1,3-thiazol-2-yl)urea
CID 158698943
1-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]urea
CID 87231078
2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid
CID 87229881
2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid
CID 87229872
1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-3-[4-(phenylsulfanylmethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea
CID 87229940
2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-(1-methyltetrazol-5-yl)sulfonyl-1,3-thiazol-4-yl]acetic acid
CID 87231252
1-(5-chloro-1,3-thiazol-2-yl)-3-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]urea
CID 87230188
2-[5-[[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]carbamoylamino]-1,2,4-thiadiazol-3-yl]acetic acid
CID 66999260

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopentanecarbonyl)-4-(dimethylamino)-N-[[5-(1H-imidazol-2-ylsulfonyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-[5-(1H-imidazol-2-ylsulfonyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[2-(cyclopentanecarbonyl)-4-(dimethylamino)-N-[[5-(1H-imidazol-2-ylsulfonyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-[5-(1H-imidazol-2-ylsulfonyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea (CID 87417405) is 1-[2-(cyclopentanecarbonyl)-4-(dimethylamino)-N-[[5-(1H-imidazol-2-ylsulfonyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-[5-(1H-imidazol-2-ylsulfonyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[2-(cyclopentanecarbonyl)-4-(dimethylamino)-N-[[5-(1H-imidazol-2-ylsulfonyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-[5-(1H-imidazol-2-ylsulfonyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[2-(cyclopentanecarbonyl)-4-(dimethylamino)-N-[[5-(1H-imidazol-2-ylsulfonyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-[5-(1H-imidazol-2-ylsulfonyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea is CN(C)c1ccc(N(C(=O)Nc2nc(CSc3ccccc3)c(S(=O)(=O)c3ncc[nH]3)s2)N(C(=O)Nc2nc(CSc3ccccc3)c(S(=O)(=O)c3ncc[nH]3)s2)c2ccc(N3CCOCC3)cc2C(=O)C2CCCC2)c(C(=O)C2CCCC2)c1.
What is the InChIKey of 1-[2-(cyclopentanecarbonyl)-4-(dimethylamino)-N-[[5-(1H-imidazol-2-ylsulfonyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-[5-(1H-imidazol-2-ylsulfonyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea?
The InChIKey is AUGYZUMCYKYYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H60N12O9S6/c1-67(2)39-21-23-47(43(33-39)49(71)37-13-9-10-14-37)69(57(73)65-53-63-45(35-80-41-17-5-3-6-18-41)51(82-53)84(75,76)55-59-25-26-60-55)70(48-24-22-40(68-29-31-79-32-30-68)34-44(48)50(72)38-15-11-12-16-38)58(74)66-54-64-46(36-81-42-19-7-4-8-20-42)52(83-54)85(77,78)56-61-27-28-62-56/h3-8,17-28,33-34,37-38H,9-16,29-32,35-36H2,1-2H3,(H,59,60)(H,61,62)(H,63,65,73)(H,64,66,74).
What are the key properties of 1-[2-(cyclopentanecarbonyl)-4-(dimethylamino)-N-[[5-(1H-imidazol-2-ylsulfonyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-[5-(1H-imidazol-2-ylsulfonyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea?
1-[2-(cyclopentanecarbonyl)-4-(dimethylamino)-N-[[5-(1H-imidazol-2-ylsulfonyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-[5-(1H-imidazol-2-ylsulfonyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea has a molecular weight of 1261.59 g/mol, XLogP of 11.64, 20 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopentanecarbonyl)-4-(dimethylamino)-N-[[5-(1H-imidazol-2-ylsulfonyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]carbamoyl]anilino]-1-[2-(cyclopentanecarbonyl)-4-morpholin-4-ylphenyl]-3-[5-(1H-imidazol-2-ylsulfonyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 87417405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).