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

C21H26ClN3O3S2 — CID 59145097

IUPAC3-[[2-[[(2-chlorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CSc1cnc(NC(=O)N(CC2CCCC2)c2ccccc2Cl)s1)C(=O)O
InChIInChI=1S/C21H26ClN3O3S2/c1-21(2,18(26)27)13-29-17-11-23-19(30-17)24-20(28)25(12-14-7-3-4-8-14)16-10-6-5-9-15(16)22/h5-6,9-11,14H,3-4,7-8,12-13H2,1-2H3,(H,26,27)(H,23,24,28)
InChIKeyNLZWBKRILHFQFC-UHFFFAOYSA-N
MW468.04 g/mol
LogP6.23
Rot. Bonds8

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

3-[[2-[[(2-chlorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid (PubChem CID 59145097) has the molecular formula C21H26ClN3O3S2 and a molecular weight of 468.04 g/mol. Its IUPAC name is 3-[[2-[[(2-chlorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[[(2-chlorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
PubChem CID59145097
Molecular FormulaC21H26ClN3O3S2
Molecular Weight468.04 g/mol
Exact Mass467.11
IUPAC Name3-[[2-[[(2-chlorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CSc1cnc(NC(=O)N(CC2CCCC2)c2ccccc2Cl)s1)C(=O)O
InChIInChI=1S/C21H26ClN3O3S2/c1-21(2,18(26)27)13-29-17-11-23-19(30-17)24-20(28)25(12-14-7-3-4-8-14)16-10-6-5-9-15(16)22/h5-6,9-11,14H,3-4,7-8,12-13H2,1-2H3,(H,26,27)(H,23,24,28)
InChIKeyNLZWBKRILHFQFC-UHFFFAOYSA-N
XLogP6.23
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.04
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-[[cyclopentylmethyl-(3,4-dichloro-2-fluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
CID 59145156
3-[[2-[[[4-chloro-2-(trifluoromethyl)phenyl]-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
CID 59145096
3-[[2-[[cyclopentylmethyl-[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
CID 59145089
3-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
CID 59145137
3-[[2-[[cyclopentylmethyl(1H-indazol-5-yl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
CID 25013051
1-(4-chloro-2-fluorophenyl)-1-(cyclopentylmethyl)-3-(5-ethylsulfanyl-1,3-thiazol-2-yl)urea;formic acid
CID 143719856
3-[[2-[[cyclohexyl(2-phenylmethoxyethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
CID 88965496
CID 87420192
CID 87420192
N-[3-[cyclopentylmethyl-[(5-ethylsulfanyl-1,3-thiazol-2-yl)carbamoyl]amino]-2,6-difluorophenyl]acetamide
CID 143719872
3-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
CID 87149980
3-[[2-[[(4-bromo-2-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
CID 87150004
2-[[2-[[2-(2-chlorophenyl)ethyl-cyclohexylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 88965396

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[(2-chlorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[2-[[(2-chlorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid (CID 59145097) is 3-[[2-[[(2-chlorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[2-[[(2-chlorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[2-[[(2-chlorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid is CC(C)(CSc1cnc(NC(=O)N(CC2CCCC2)c2ccccc2Cl)s1)C(=O)O.
What is the InChIKey of 3-[[2-[[(2-chlorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid?
The InChIKey is NLZWBKRILHFQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3S2/c1-21(2,18(26)27)13-29-17-11-23-19(30-17)24-20(28)25(12-14-7-3-4-8-14)16-10-6-5-9-15(16)22/h5-6,9-11,14H,3-4,7-8,12-13H2,1-2H3,(H,26,27)(H,23,24,28).
What are the key properties of 3-[[2-[[(2-chlorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid?
3-[[2-[[(2-chlorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid has a molecular weight of 468.04 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[(2-chlorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 59145097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).