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

C24H33N3O4S2 — CID 88965496

IUPAC3-[[2-[[cyclohexyl(2-phenylmethoxyethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CSc1cnc(NC(=O)N(CCOCc2ccccc2)C2CCCCC2)s1)C(=O)O
InChIInChI=1S/C24H33N3O4S2/c1-24(2,21(28)29)17-32-20-15-25-22(33-20)26-23(30)27(19-11-7-4-8-12-19)13-14-31-16-18-9-5-3-6-10-18/h3,5-6,9-10,15,19H,4,7-8,11-14,16-17H2,1-2H3,(H,28,29)(H,25,26,30)
InChIKeyVSKXAFHREIWJBU-UHFFFAOYSA-N
MW491.68 g/mol
LogP5.73
Rot. Bonds11

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

3-[[2-[[cyclohexyl(2-phenylmethoxyethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid (PubChem CID 88965496) has the molecular formula C24H33N3O4S2 and a molecular weight of 491.68 g/mol. Its IUPAC name is 3-[[2-[[cyclohexyl(2-phenylmethoxyethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[[cyclohexyl(2-phenylmethoxyethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
PubChem CID88965496
Molecular FormulaC24H33N3O4S2
Molecular Weight491.68 g/mol
Exact Mass491.19
IUPAC Name3-[[2-[[cyclohexyl(2-phenylmethoxyethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CSc1cnc(NC(=O)N(CCOCc2ccccc2)C2CCCCC2)s1)C(=O)O
InChIInChI=1S/C24H33N3O4S2/c1-24(2,21(28)29)17-32-20-15-25-22(33-20)26-23(30)27(19-11-7-4-8-12-19)13-14-31-16-18-9-5-3-6-10-18/h3,5-6,9-10,15,19H,4,7-8,11-14,16-17H2,1-2H3,(H,28,29)(H,25,26,30)
InChIKeyVSKXAFHREIWJBU-UHFFFAOYSA-N
XLogP5.73
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[2-[[cyclohexyl(2-phenylmethoxyethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid
CID 88965488
2-[[2-[[cyclohexyl(4-phenylbutyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 143719893
3-[[2-[[(2-chlorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
CID 59145097
2-[[2-[[cyclohexyl-[3-(4-methoxyphenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 87420219
2-[[2-[[2-[(5-chloro-1-benzothiophen-3-yl)methoxy]ethyl-cyclohexylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 143719917
2-[[2-[[2-(2-chlorophenyl)ethyl-cyclohexylcarbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 88965396
1-[[2-[[2-[(2-chlorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]cyclohexane-1-carboxylic acid
CID 24987109
3-[[2-[[[4-chloro-2-(trifluoromethyl)phenyl]-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
CID 59145096
1-[[2-[[cyclohexyl(4-phenylbutyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]cyclohexane-1-carboxylic acid
CID 143719919
2-[[2-[[(4-methoxycyclohexyl)-(3-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 57481414
3-[[2-[[cyclopentylmethyl-[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
CID 59145089
2-[[2-[[(4-methylcyclohexyl)-(2-phenylsulfanylethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 24988207

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[cyclohexyl(2-phenylmethoxyethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[2-[[cyclohexyl(2-phenylmethoxyethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid (CID 88965496) is 3-[[2-[[cyclohexyl(2-phenylmethoxyethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[2-[[cyclohexyl(2-phenylmethoxyethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[2-[[cyclohexyl(2-phenylmethoxyethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid is CC(C)(CSc1cnc(NC(=O)N(CCOCc2ccccc2)C2CCCCC2)s1)C(=O)O.
What is the InChIKey of 3-[[2-[[cyclohexyl(2-phenylmethoxyethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid?
The InChIKey is VSKXAFHREIWJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4S2/c1-24(2,21(28)29)17-32-20-15-25-22(33-20)26-23(30)27(19-11-7-4-8-12-19)13-14-31-16-18-9-5-3-6-10-18/h3,5-6,9-10,15,19H,4,7-8,11-14,16-17H2,1-2H3,(H,28,29)(H,25,26,30).
What are the key properties of 3-[[2-[[cyclohexyl(2-phenylmethoxyethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid?
3-[[2-[[cyclohexyl(2-phenylmethoxyethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid has a molecular weight of 491.68 g/mol, XLogP of 5.73, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[cyclohexyl(2-phenylmethoxyethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 88965496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).