2-[[2-[[[3-(3-chloro-2-methylphenyl)cyclopentyl]-methylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid

C19H22ClN3O3S2 — CID 87671752

IUPAC2-[[2-[[[3-(3-chloro-2-methylphenyl)cyclopentyl]-methylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
SMILESCc1c(Cl)cccc1C1CCC(N(C)C(=O)Nc2ncc(SCC(=O)O)s2)C1
InChIInChI=1S/C19H22ClN3O3S2/c1-11-14(4-3-5-15(11)20)12-6-7-13(8-12)23(2)19(26)22-18-21-9-17(28-18)27-10-16(24)25/h3-5,9,12-13H,6-8,10H2,1-2H3,(H,24,25)(H,21,22,26)
InChIKeyZJXAJXCZJXVHSL-UHFFFAOYSA-N
MW439.99 g/mol
LogP5.08
Rot. Bonds6

About 2-[[2-[[[3-(3-chloro-2-methylphenyl)cyclopentyl]-methylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid

2-[[2-[[[3-(3-chloro-2-methylphenyl)cyclopentyl]-methylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (PubChem CID 87671752) has the molecular formula C19H22ClN3O3S2 and a molecular weight of 439.99 g/mol. Its IUPAC name is 2-[[2-[[[3-(3-chloro-2-methylphenyl)cyclopentyl]-methylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-[[[3-(3-chloro-2-methylphenyl)cyclopentyl]-methylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
PubChem CID87671752
Molecular FormulaC19H22ClN3O3S2
Molecular Weight439.99 g/mol
Exact Mass439.08
IUPAC Name2-[[2-[[[3-(3-chloro-2-methylphenyl)cyclopentyl]-methylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
SMILESCc1c(Cl)cccc1C1CCC(N(C)C(=O)Nc2ncc(SCC(=O)O)s2)C1
InChIInChI=1S/C19H22ClN3O3S2/c1-11-14(4-3-5-15(11)20)12-6-7-13(8-12)23(2)19(26)22-18-21-9-17(28-18)27-10-16(24)25/h3-5,9,12-13H,6-8,10H2,1-2H3,(H,24,25)(H,21,22,26)
InChIKeyZJXAJXCZJXVHSL-UHFFFAOYSA-N
XLogP5.08
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.99
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[[3-(3-chloro-2-methylphenyl)cyclopentyl]-methylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[2-[[[3-(3-chloro-2-methylphenyl)cyclopentyl]-methylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (CID 87671752) is 2-[[2-[[[3-(3-chloro-2-methylphenyl)cyclopentyl]-methylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-[[[3-(3-chloro-2-methylphenyl)cyclopentyl]-methylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[2-[[[3-(3-chloro-2-methylphenyl)cyclopentyl]-methylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is Cc1c(Cl)cccc1C1CCC(N(C)C(=O)Nc2ncc(SCC(=O)O)s2)C1.
What is the InChIKey of 2-[[2-[[[3-(3-chloro-2-methylphenyl)cyclopentyl]-methylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The InChIKey is ZJXAJXCZJXVHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3S2/c1-11-14(4-3-5-15(11)20)12-6-7-13(8-12)23(2)19(26)22-18-21-9-17(28-18)27-10-16(24)25/h3-5,9,12-13H,6-8,10H2,1-2H3,(H,24,25)(H,21,22,26).
What are the key properties of 2-[[2-[[[3-(3-chloro-2-methylphenyl)cyclopentyl]-methylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
2-[[2-[[[3-(3-chloro-2-methylphenyl)cyclopentyl]-methylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 439.99 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[[3-(3-chloro-2-methylphenyl)cyclopentyl]-methylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 87671752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).