3-[[2-[[cyclopentylmethyl-[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid

C22H25F4N3O3S2 — CID 59145089

IUPAC3-[[2-[[cyclopentylmethyl-[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CSc1cnc(NC(=O)N(CC2CCCC2)c2cc(C(F)(F)F)ccc2F)s1)C(=O)O
InChIInChI=1S/C22H25F4N3O3S2/c1-21(2,18(30)31)12-33-17-10-27-19(34-17)28-20(32)29(11-13-5-3-4-6-13)16-9-14(22(24,25)26)7-8-15(16)23/h7-10,13H,3-6,11-12H2,1-2H3,(H,30,31)(H,27,28,32)
InChIKeyJWQKQSUEKQSWCY-UHFFFAOYSA-N
MW519.59 g/mol
LogP6.73
Rot. Bonds8

About 3-[[2-[[cyclopentylmethyl-[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid

3-[[2-[[cyclopentylmethyl-[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid (PubChem CID 59145089) has the molecular formula C22H25F4N3O3S2 and a molecular weight of 519.59 g/mol. Its IUPAC name is 3-[[2-[[cyclopentylmethyl-[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[[cyclopentylmethyl-[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
PubChem CID59145089
Molecular FormulaC22H25F4N3O3S2
Molecular Weight519.59 g/mol
Exact Mass519.13
IUPAC Name3-[[2-[[cyclopentylmethyl-[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CSc1cnc(NC(=O)N(CC2CCCC2)c2cc(C(F)(F)F)ccc2F)s1)C(=O)O
InChIInChI=1S/C22H25F4N3O3S2/c1-21(2,18(30)31)12-33-17-10-27-19(34-17)28-20(32)29(11-13-5-3-4-6-13)16-9-14(22(24,25)26)7-8-15(16)23/h7-10,13H,3-6,11-12H2,1-2H3,(H,30,31)(H,27,28,32)
InChIKeyJWQKQSUEKQSWCY-UHFFFAOYSA-N
XLogP6.73
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.59
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-Cyclopentylmethyl-1-(3,4-difluoro-phenyl)-3-thiazol-2-yl-urea
CID 44389895
2-((4-oxo-3-(3-(trifluoromethyl)phenyl)-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(thiazol-2-yl)acetamide
CID 18563148
N4-(thiazol-2-yl)-N1-(3-(trifluoromethyl)phenyl)piperidine-1,4-dicarboxamide
CID 49723389
2-[[2-[[(4-Bromo-2-fluoro-5-methylphenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
CID 25011918
2-[[2-[[Cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
CID 25011919
2-[[2-[[(3-Acetamido-2,4-difluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
CID 25012089
2-[[2-[[Cyclopentylmethyl-(3-fluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
CID 25012091
2-[[2-[[Cyclopentylmethyl-[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
CID 25012092
2-[[2-[[(4-Bromo-2-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
CID 25012093
2-[[2-[[Cyclopentylmethyl-(2-fluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
CID 25012254
2-[[2-[[Cyclopentylmethyl-[2-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
CID 25012257
2-[[2-[[Cyclopentylmethyl-(4-fluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
CID 25012258

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[cyclopentylmethyl-[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[2-[[cyclopentylmethyl-[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid (CID 59145089) is 3-[[2-[[cyclopentylmethyl-[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[2-[[cyclopentylmethyl-[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[2-[[cyclopentylmethyl-[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid is CC(C)(CSc1cnc(NC(=O)N(CC2CCCC2)c2cc(C(F)(F)F)ccc2F)s1)C(=O)O.
What is the InChIKey of 3-[[2-[[cyclopentylmethyl-[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid?
The InChIKey is JWQKQSUEKQSWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F4N3O3S2/c1-21(2,18(30)31)12-33-17-10-27-19(34-17)28-20(32)29(11-13-5-3-4-6-13)16-9-14(22(24,25)26)7-8-15(16)23/h7-10,13H,3-6,11-12H2,1-2H3,(H,30,31)(H,27,28,32).
What are the key properties of 3-[[2-[[cyclopentylmethyl-[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid?
3-[[2-[[cyclopentylmethyl-[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid has a molecular weight of 519.59 g/mol, XLogP of 6.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[cyclopentylmethyl-[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 59145089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).