3-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohexyl]propanoic acid

C15H22N2O3S — CID 90849450

IUPAC3-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohexyl]propanoic acid
SMILESCc1nc(NC(=O)C2(CCC(=O)O)CCCCC2)sc1C
InChIInChI=1S/C15H22N2O3S/c1-10-11(2)21-14(16-10)17-13(20)15(9-6-12(18)19)7-4-3-5-8-15/h3-9H2,1-2H3,(H,18,19)(H,16,17,20)
InChIKeyAIEJAIRZOSLUEZ-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.51
Rot. Bonds5

About 3-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohexyl]propanoic acid

3-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohexyl]propanoic acid (PubChem CID 90849450) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 3-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohexyl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohexyl]propanoic acid
PubChem CID90849450
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name3-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohexyl]propanoic acid
SMILESCc1nc(NC(=O)C2(CCC(=O)O)CCCCC2)sc1C
InChIInChI=1S/C15H22N2O3S/c1-10-11(2)21-14(16-10)17-13(20)15(9-6-12(18)19)7-4-3-5-8-15/h3-9H2,1-2H3,(H,18,19)(H,16,17,20)
InChIKeyAIEJAIRZOSLUEZ-UHFFFAOYSA-N
XLogP3.51
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohexyl]propanoic acid?
The IUPAC name of 3-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohexyl]propanoic acid (CID 90849450) is 3-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohexyl]propanoic acid.
What is the SMILES notation for 3-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohexyl]propanoic acid?
The canonical SMILES for 3-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohexyl]propanoic acid is Cc1nc(NC(=O)C2(CCC(=O)O)CCCCC2)sc1C.
What is the InChIKey of 3-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohexyl]propanoic acid?
The InChIKey is AIEJAIRZOSLUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-10-11(2)21-14(16-10)17-13(20)15(9-6-12(18)19)7-4-3-5-8-15/h3-9H2,1-2H3,(H,18,19)(H,16,17,20).
What are the key properties of 3-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohexyl]propanoic acid?
3-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohexyl]propanoic acid has a molecular weight of 310.42 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]cyclohexyl]propanoic acid is sourced from PubChem (CID 90849450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).