2-[[2-[[2-(2-chlorophenyl)ethyl-cyclohexylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid

C20H24ClN3O3S2 — CID 88965396

IUPAC2-[[2-[[2-(2-chlorophenyl)ethyl-cyclohexylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1cnc(NC(=O)N(CCc2ccccc2Cl)C2CCCCC2)s1
InChIInChI=1S/C20H24ClN3O3S2/c21-16-9-5-4-6-14(16)10-11-24(15-7-2-1-3-8-15)20(27)23-19-22-12-18(29-19)28-13-17(25)26/h4-6,9,12,15H,1-3,7-8,10-11,13H2,(H,25,26)(H,22,23,27)
InChIKeyRURVRCQWOKQBNU-UHFFFAOYSA-N
MW454.02 g/mol
LogP5.38
Rot. Bonds8

About 2-[[2-[[2-(2-chlorophenyl)ethyl-cyclohexylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid

2-[[2-[[2-(2-chlorophenyl)ethyl-cyclohexylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (PubChem CID 88965396) has the molecular formula C20H24ClN3O3S2 and a molecular weight of 454.02 g/mol. Its IUPAC name is 2-[[2-[[2-(2-chlorophenyl)ethyl-cyclohexylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2-chlorophenyl)ethyl-cyclohexylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
PubChem CID88965396
Molecular FormulaC20H24ClN3O3S2
Molecular Weight454.02 g/mol
Exact Mass453.09
IUPAC Name2-[[2-[[2-(2-chlorophenyl)ethyl-cyclohexylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1cnc(NC(=O)N(CCc2ccccc2Cl)C2CCCCC2)s1
InChIInChI=1S/C20H24ClN3O3S2/c21-16-9-5-4-6-14(16)10-11-24(15-7-2-1-3-8-15)20(27)23-19-22-12-18(29-19)28-13-17(25)26/h4-6,9,12,15H,1-3,7-8,10-11,13H2,(H,25,26)(H,22,23,27)
InChIKeyRURVRCQWOKQBNU-UHFFFAOYSA-N
XLogP5.38
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.02
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-chlorophenyl)ethyl-cyclohexylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[2-[[2-(2-chlorophenyl)ethyl-cyclohexylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (CID 88965396) is 2-[[2-[[2-(2-chlorophenyl)ethyl-cyclohexylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-[[2-(2-chlorophenyl)ethyl-cyclohexylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[2-[[2-(2-chlorophenyl)ethyl-cyclohexylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is O=C(O)CSc1cnc(NC(=O)N(CCc2ccccc2Cl)C2CCCCC2)s1.
What is the InChIKey of 2-[[2-[[2-(2-chlorophenyl)ethyl-cyclohexylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The InChIKey is RURVRCQWOKQBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3S2/c21-16-9-5-4-6-14(16)10-11-24(15-7-2-1-3-8-15)20(27)23-19-22-12-18(29-19)28-13-17(25)26/h4-6,9,12,15H,1-3,7-8,10-11,13H2,(H,25,26)(H,22,23,27).
What are the key properties of 2-[[2-[[2-(2-chlorophenyl)ethyl-cyclohexylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
2-[[2-[[2-(2-chlorophenyl)ethyl-cyclohexylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 454.02 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2-chlorophenyl)ethyl-cyclohexylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 88965396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).