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

C19H20F3N3O3S2 — CID 25013385

IUPAC2-[[2-[[cyclopentylmethyl-[2-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1cnc(NC(=O)N(CC2CCCC2)c2ccccc2C(F)(F)F)s1
InChIInChI=1S/C19H20F3N3O3S2/c20-19(21,22)13-7-3-4-8-14(13)25(10-12-5-1-2-6-12)18(28)24-17-23-9-16(30-17)29-11-15(26)27/h3-4,7-9,12H,1-2,5-6,10-11H2,(H,26,27)(H,23,24,28)
InChIKeyYNCVTJKGVCCJIE-UHFFFAOYSA-N
MW459.52 g/mol
LogP5.57
Rot. Bonds7

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

2-[[2-[[cyclopentylmethyl-[2-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (PubChem CID 25013385) has the molecular formula C19H20F3N3O3S2 and a molecular weight of 459.52 g/mol. Its IUPAC name is 2-[[2-[[cyclopentylmethyl-[2-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-[[cyclopentylmethyl-[2-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
PubChem CID25013385
Molecular FormulaC19H20F3N3O3S2
Molecular Weight459.52 g/mol
Exact Mass459.09
IUPAC Name2-[[2-[[cyclopentylmethyl-[2-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1cnc(NC(=O)N(CC2CCCC2)c2ccccc2C(F)(F)F)s1
InChIInChI=1S/C19H20F3N3O3S2/c20-19(21,22)13-7-3-4-8-14(13)25(10-12-5-1-2-6-12)18(28)24-17-23-9-16(30-17)29-11-15(26)27/h3-4,7-9,12H,1-2,5-6,10-11H2,(H,26,27)(H,23,24,28)
InChIKeyYNCVTJKGVCCJIE-UHFFFAOYSA-N
XLogP5.57
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[cyclopentylmethyl-[2-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[2-[[cyclopentylmethyl-[2-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (CID 25013385) is 2-[[2-[[cyclopentylmethyl-[2-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-[[cyclopentylmethyl-[2-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[2-[[cyclopentylmethyl-[2-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is O=C(O)CSc1cnc(NC(=O)N(CC2CCCC2)c2ccccc2C(F)(F)F)s1.
What is the InChIKey of 2-[[2-[[cyclopentylmethyl-[2-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The InChIKey is YNCVTJKGVCCJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O3S2/c20-19(21,22)13-7-3-4-8-14(13)25(10-12-5-1-2-6-12)18(28)24-17-23-9-16(30-17)29-11-15(26)27/h3-4,7-9,12H,1-2,5-6,10-11H2,(H,26,27)(H,23,24,28).
What are the key properties of 2-[[2-[[cyclopentylmethyl-[2-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
2-[[2-[[cyclopentylmethyl-[2-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 459.52 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[cyclopentylmethyl-[2-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 25013385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).