3-[[2-[[[3-(4-chloro-2-fluorophenyl)cyclopentyl]-methylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid

C21H25ClFN3O3S2 — CID 87150192

IUPAC3-[[2-[[[3-(4-chloro-2-fluorophenyl)cyclopentyl]-methylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
SMILESCN(C(=O)Nc1ncc(SCC(C)(C)C(=O)O)s1)C1CCC(c2ccc(Cl)cc2F)C1
InChIInChI=1S/C21H25ClFN3O3S2/c1-21(2,18(27)28)11-30-17-10-24-19(31-17)25-20(29)26(3)14-6-4-12(8-14)15-7-5-13(22)9-16(15)23/h5,7,9-10,12,14H,4,6,8,11H2,1-3H3,(H,27,28)(H,24,25,29)
InChIKeyZARVZBXEPMVVDK-UHFFFAOYSA-N
MW486.03 g/mol
LogP5.94
Rot. Bonds7

About 3-[[2-[[[3-(4-chloro-2-fluorophenyl)cyclopentyl]-methylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid

3-[[2-[[[3-(4-chloro-2-fluorophenyl)cyclopentyl]-methylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid (PubChem CID 87150192) has the molecular formula C21H25ClFN3O3S2 and a molecular weight of 486.03 g/mol. Its IUPAC name is 3-[[2-[[[3-(4-chloro-2-fluorophenyl)cyclopentyl]-methylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[[[3-(4-chloro-2-fluorophenyl)cyclopentyl]-methylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
PubChem CID87150192
Molecular FormulaC21H25ClFN3O3S2
Molecular Weight486.03 g/mol
Exact Mass485.10
IUPAC Name3-[[2-[[[3-(4-chloro-2-fluorophenyl)cyclopentyl]-methylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
SMILESCN(C(=O)Nc1ncc(SCC(C)(C)C(=O)O)s1)C1CCC(c2ccc(Cl)cc2F)C1
InChIInChI=1S/C21H25ClFN3O3S2/c1-21(2,18(27)28)11-30-17-10-24-19(31-17)25-20(29)26(3)14-6-4-12(8-14)15-7-5-13(22)9-16(15)23/h5,7,9-10,12,14H,4,6,8,11H2,1-3H3,(H,27,28)(H,24,25,29)
InChIKeyZARVZBXEPMVVDK-UHFFFAOYSA-N
XLogP5.94
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.03
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[[3-(4-chloro-2-fluorophenyl)cyclopentyl]-methylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[2-[[[3-(4-chloro-2-fluorophenyl)cyclopentyl]-methylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid (CID 87150192) is 3-[[2-[[[3-(4-chloro-2-fluorophenyl)cyclopentyl]-methylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[2-[[[3-(4-chloro-2-fluorophenyl)cyclopentyl]-methylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[2-[[[3-(4-chloro-2-fluorophenyl)cyclopentyl]-methylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid is CN(C(=O)Nc1ncc(SCC(C)(C)C(=O)O)s1)C1CCC(c2ccc(Cl)cc2F)C1.
What is the InChIKey of 3-[[2-[[[3-(4-chloro-2-fluorophenyl)cyclopentyl]-methylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid?
The InChIKey is ZARVZBXEPMVVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3O3S2/c1-21(2,18(27)28)11-30-17-10-24-19(31-17)25-20(29)26(3)14-6-4-12(8-14)15-7-5-13(22)9-16(15)23/h5,7,9-10,12,14H,4,6,8,11H2,1-3H3,(H,27,28)(H,24,25,29).
What are the key properties of 3-[[2-[[[3-(4-chloro-2-fluorophenyl)cyclopentyl]-methylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid?
3-[[2-[[[3-(4-chloro-2-fluorophenyl)cyclopentyl]-methylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid has a molecular weight of 486.03 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[[3-(4-chloro-2-fluorophenyl)cyclopentyl]-methylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 87150192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).