2-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid

C19H22FN3O5S3 — CID 25012894

IUPAC2-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
SMILESCS(=O)(=O)c1ccc(N(CC2CCCC2)C(=O)Nc2ncc(SCC(=O)O)s2)c(F)c1
InChIInChI=1S/C19H22FN3O5S3/c1-31(27,28)13-6-7-15(14(20)8-13)23(10-12-4-2-3-5-12)19(26)22-18-21-9-17(30-18)29-11-16(24)25/h6-9,12H,2-5,10-11H2,1H3,(H,24,25)(H,21,22,26)
InChIKeyGPSICAMMURQUDF-UHFFFAOYSA-N
MW487.60 g/mol
LogP4.09
Rot. Bonds8

About 2-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid

2-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (PubChem CID 25012894) has the molecular formula C19H22FN3O5S3 and a molecular weight of 487.60 g/mol. Its IUPAC name is 2-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
PubChem CID25012894
Molecular FormulaC19H22FN3O5S3
Molecular Weight487.60 g/mol
Exact Mass487.07
IUPAC Name2-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
SMILESCS(=O)(=O)c1ccc(N(CC2CCCC2)C(=O)Nc2ncc(SCC(=O)O)s2)c(F)c1
InChIInChI=1S/C19H22FN3O5S3/c1-31(27,28)13-6-7-15(14(20)8-13)23(10-12-4-2-3-5-12)19(26)22-18-21-9-17(30-18)29-11-16(24)25/h6-9,12H,2-5,10-11H2,1H3,(H,24,25)(H,21,22,26)
InChIKeyGPSICAMMURQUDF-UHFFFAOYSA-N
XLogP4.09
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (CID 25012894) is 2-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is CS(=O)(=O)c1ccc(N(CC2CCCC2)C(=O)Nc2ncc(SCC(=O)O)s2)c(F)c1.
What is the InChIKey of 2-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The InChIKey is GPSICAMMURQUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O5S3/c1-31(27,28)13-6-7-15(14(20)8-13)23(10-12-4-2-3-5-12)19(26)22-18-21-9-17(30-18)29-11-16(24)25/h6-9,12H,2-5,10-11H2,1H3,(H,24,25)(H,21,22,26).
What are the key properties of 2-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
2-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 487.60 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 25012894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).