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

C29H25F3N4O4S3 — CID 87230075

IUPAC1-[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1nc(CSc2ccccc2)c(S(=O)(=O)c2ccccn2)s1)Nc1ccc(C(F)(F)F)cc1C(=O)C1CCCC1
InChIInChI=1S/C29H25F3N4O4S3/c30-29(31,32)19-13-14-22(21(16-19)25(37)18-8-4-5-9-18)34-27(38)36-28-35-23(17-41-20-10-2-1-3-11-20)26(42-28)43(39,40)24-12-6-7-15-33-24/h1-3,6-7,10-16,18H,4-5,8-9,17H2,(H2,34,35,36,38)
InChIKeyMAGXLIIAHASTDD-UHFFFAOYSA-N
MW646.74 g/mol
LogP7.70
Rot. Bonds9

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

1-[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea (PubChem CID 87230075) has the molecular formula C29H25F3N4O4S3 and a molecular weight of 646.74 g/mol. Its IUPAC name is 1-[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea
PubChem CID87230075
Molecular FormulaC29H25F3N4O4S3
Molecular Weight646.74 g/mol
Exact Mass646.10
IUPAC Name1-[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1nc(CSc2ccccc2)c(S(=O)(=O)c2ccccn2)s1)Nc1ccc(C(F)(F)F)cc1C(=O)C1CCCC1
InChIInChI=1S/C29H25F3N4O4S3/c30-29(31,32)19-13-14-22(21(16-19)25(37)18-8-4-5-9-18)34-27(38)36-28-35-23(17-41-20-10-2-1-3-11-20)26(42-28)43(39,40)24-12-6-7-15-33-24/h1-3,6-7,10-16,18H,4-5,8-9,17H2,(H2,34,35,36,38)
InChIKeyMAGXLIIAHASTDD-UHFFFAOYSA-N
XLogP7.70
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.74
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea (CID 87230075) is 1-[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea is O=C(Nc1nc(CSc2ccccc2)c(S(=O)(=O)c2ccccn2)s1)Nc1ccc(C(F)(F)F)cc1C(=O)C1CCCC1.
What is the InChIKey of 1-[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea?
The InChIKey is MAGXLIIAHASTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O4S3/c30-29(31,32)19-13-14-22(21(16-19)25(37)18-8-4-5-9-18)34-27(38)36-28-35-23(17-41-20-10-2-1-3-11-20)26(42-28)43(39,40)24-12-6-7-15-33-24/h1-3,6-7,10-16,18H,4-5,8-9,17H2,(H2,34,35,36,38).
What are the key properties of 1-[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea?
1-[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea has a molecular weight of 646.74 g/mol, XLogP of 7.70, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopentanecarbonyl)-4-(trifluoromethyl)phenyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 87230075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).