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

C52H49ClN10O8S6 — CID 87417279

IUPAC1-[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
SMILESO=C(Nc1nc(CSc2ccccc2)c(S(=O)(=O)c2ncc[nH]2)s1)Nc1ccc(Cl)cc1C(=O)C1CCCC1.O=C(Nc1nc(CSc2ccccc2)c(S(=O)(=O)c2ncc[nH]2)s1)Nc1ccccc1C(=O)C1CCCC1
InChIInChI=1S/C26H24ClN5O4S3.C26H25N5O4S3/c27-17-10-11-20(19(14-17)22(33)16-6-4-5-7-16)30-24(34)32-25-31-21(15-37-18-8-2-1-3-9-18)23(38-25)39(35,36)26-28-12-13-29-26;32-22(17-8-4-5-9-17)19-12-6-7-13-20(19)29-24(33)31-25-30-21(16-36-18-10-2-1-3-11-18)23(37-25)38(34,35)26-27-14-15-28-26/h1-3,8-14,16H,4-7,15H2,(H,28,29)(H2,30,31,32,34);1-3,6-7,10-15,17H,4-5,8-9,16H2,(H,27,28)(H2,29,30,31,33)
InChIKeyJBKDLAKWJHVEEI-UHFFFAOYSA-N
MW1169.88 g/mol
LogP12.67
Rot. Bonds18

About 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

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 (PubChem CID 87417279) has the molecular formula C52H49ClN10O8S6 and a molecular weight of 1169.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID87417279
Molecular FormulaC52H49ClN10O8S6
Molecular Weight1169.88 g/mol
Exact Mass1168.17
IUPAC Name1-[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
SMILESO=C(Nc1nc(CSc2ccccc2)c(S(=O)(=O)c2ncc[nH]2)s1)Nc1ccc(Cl)cc1C(=O)C1CCCC1.O=C(Nc1nc(CSc2ccccc2)c(S(=O)(=O)c2ncc[nH]2)s1)Nc1ccccc1C(=O)C1CCCC1
InChIInChI=1S/C26H24ClN5O4S3.C26H25N5O4S3/c27-17-10-11-20(19(14-17)22(33)16-6-4-5-7-16)30-24(34)32-25-31-21(15-37-18-8-2-1-3-9-18)23(38-25)39(35,36)26-28-12-13-29-26;32-22(17-8-4-5-9-17)19-12-6-7-13-20(19)29-24(33)31-25-30-21(16-36-18-10-2-1-3-11-18)23(37-25)38(34,35)26-27-14-15-28-26/h1-3,8-14,16H,4-7,15H2,(H,28,29)(H2,30,31,32,34);1-3,6-7,10-15,17H,4-5,8-9,16H2,(H,27,28)(H2,29,30,31,33)
InChIKeyJBKDLAKWJHVEEI-UHFFFAOYSA-N
XLogP12.67
TPSA267.82 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001169.88
LogP ≤ 512.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 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 with MolForge

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Related Compounds

1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-3-[4-(phenylsulfanylmethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea
CID 87229940
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-(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
1-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]urea
CID 87231078
2-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid
CID 87230424
1-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]-3-[5-(1-methyltetrazol-5-yl)sulfanyl-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea
CID 87230783
1-[2-(cyclopentanecarbonyl)-4-methoxyphenyl]-3-[5-(1H-imidazol-2-ylsulfonyl)-1,3-thiazol-2-yl]urea
CID 87231327
2-[2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid
CID 87229881
1-[4-chloro-2-(cyclopentanecarbonyl)phenyl]-3-(5-chloro-1,3-thiazol-2-yl)urea
CID 87230265
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-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid
CID 87229872
1-[3-(cyclopentanecarbonyl)-4-pyridinyl]-3-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea
CID 87231056

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1nc(CSc2ccccc2)c(S(=O)(=O)c2ncc[nH]2)s1)Nc1ccc(Cl)cc1C(=O)C1CCCC1.O=C(Nc1nc(CSc2ccccc2)c(S(=O)(=O)c2ncc[nH]2)s1)Nc1ccccc1C(=O)C1CCCC1.
What is the InChIKey of 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?
The InChIKey is JBKDLAKWJHVEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O4S3.C26H25N5O4S3/c27-17-10-11-20(19(14-17)22(33)16-6-4-5-7-16)30-24(34)32-25-31-21(15-37-18-8-2-1-3-9-18)23(38-25)39(35,36)26-28-12-13-29-26;32-22(17-8-4-5-9-17)19-12-6-7-13-20(19)29-24(33)31-25-30-21(16-36-18-10-2-1-3-11-18)23(37-25)38(34,35)26-27-14-15-28-26/h1-3,8-14,16H,4-7,15H2,(H,28,29)(H2,30,31,32,34);1-3,6-7,10-15,17H,4-5,8-9,16H2,(H,27,28)(H2,29,30,31,33).
What are the key properties of 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?
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 has a molecular weight of 1169.88 g/mol, XLogP of 12.67, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87417279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).