1-[4-(cyclopentanecarbonyl)-3-pyridinyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea

C27H25N5O4S3 — CID 87230398

IUPAC1-[4-(cyclopentanecarbonyl)-3-pyridinyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1nc(CSc2ccccc2)c(S(=O)(=O)c2ccccn2)s1)Nc1cnccc1C(=O)C1CCCC1
InChIInChI=1S/C27H25N5O4S3/c33-24(18-8-4-5-9-18)20-13-15-28-16-21(20)30-26(34)32-27-31-22(17-37-19-10-2-1-3-11-19)25(38-27)39(35,36)23-12-6-7-14-29-23/h1-3,6-7,10-16,18H,4-5,8-9,17H2,(H2,30,31,32,34)
InChIKeyBXYOEADMRARINY-UHFFFAOYSA-N
MW579.73 g/mol
LogP6.08
Rot. Bonds9

About 1-[4-(cyclopentanecarbonyl)-3-pyridinyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea

1-[4-(cyclopentanecarbonyl)-3-pyridinyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea (PubChem CID 87230398) has the molecular formula C27H25N5O4S3 and a molecular weight of 579.73 g/mol. Its IUPAC name is 1-[4-(cyclopentanecarbonyl)-3-pyridinyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[4-(cyclopentanecarbonyl)-3-pyridinyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea
PubChem CID87230398
Molecular FormulaC27H25N5O4S3
Molecular Weight579.73 g/mol
Exact Mass579.11
IUPAC Name1-[4-(cyclopentanecarbonyl)-3-pyridinyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1nc(CSc2ccccc2)c(S(=O)(=O)c2ccccn2)s1)Nc1cnccc1C(=O)C1CCCC1
InChIInChI=1S/C27H25N5O4S3/c33-24(18-8-4-5-9-18)20-13-15-28-16-21(20)30-26(34)32-27-31-22(17-37-19-10-2-1-3-11-19)25(38-27)39(35,36)23-12-6-7-14-29-23/h1-3,6-7,10-16,18H,4-5,8-9,17H2,(H2,30,31,32,34)
InChIKeyBXYOEADMRARINY-UHFFFAOYSA-N
XLogP6.08
TPSA131.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.73
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[3-(cyclopentanecarbonyl)-4-pyridinyl]-3-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea
CID 87231056
2-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid
CID 87230424
1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-3-[4-(phenylsulfanylmethyl)-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-2-yl]urea
CID 87229940
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-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazol-4-yl]acetic acid
CID 87229881
2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazole-4-carboxylic acid
CID 87230220
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-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[4-(cyclopentanecarbonyl)-3-pyridinyl]urea
CID 87229903
2-[2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid
CID 87230001
1-[5-bromo-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-3-[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]urea
CID 87231078
2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid
CID 87417224

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopentanecarbonyl)-3-pyridinyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[4-(cyclopentanecarbonyl)-3-pyridinyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea (CID 87230398) is 1-[4-(cyclopentanecarbonyl)-3-pyridinyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[4-(cyclopentanecarbonyl)-3-pyridinyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[4-(cyclopentanecarbonyl)-3-pyridinyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea is O=C(Nc1nc(CSc2ccccc2)c(S(=O)(=O)c2ccccn2)s1)Nc1cnccc1C(=O)C1CCCC1.
What is the InChIKey of 1-[4-(cyclopentanecarbonyl)-3-pyridinyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea?
The InChIKey is BXYOEADMRARINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O4S3/c33-24(18-8-4-5-9-18)20-13-15-28-16-21(20)30-26(34)32-27-31-22(17-37-19-10-2-1-3-11-19)25(38-27)39(35,36)23-12-6-7-14-29-23/h1-3,6-7,10-16,18H,4-5,8-9,17H2,(H2,30,31,32,34).
What are the key properties of 1-[4-(cyclopentanecarbonyl)-3-pyridinyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea?
1-[4-(cyclopentanecarbonyl)-3-pyridinyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea has a molecular weight of 579.73 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopentanecarbonyl)-3-pyridinyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 87230398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).