3-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid

C13H18N2O3S — CID 55236956

IUPAC3-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ncsc1CNC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C13H18N2O3S/c1-8-11(19-7-15-8)6-14-12(16)9-3-2-4-10(5-9)13(17)18/h7,9-10H,2-6H2,1H3,(H,14,16)(H,17,18)
InChIKeyMIYGKLIAKLXLKJ-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.96
Rot. Bonds4

About 3-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid

3-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 55236956) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 3-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID55236956
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name3-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ncsc1CNC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C13H18N2O3S/c1-8-11(19-7-15-8)6-14-12(16)9-3-2-4-10(5-9)13(17)18/h7,9-10H,2-6H2,1H3,(H,14,16)(H,17,18)
InChIKeyMIYGKLIAKLXLKJ-UHFFFAOYSA-N
XLogP1.96
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid (CID 55236956) is 3-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid is Cc1ncsc1CNC(=O)C1CCCC(C(=O)O)C1.
What is the InChIKey of 3-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is MIYGKLIAKLXLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-8-11(19-7-15-8)6-14-12(16)9-3-2-4-10(5-9)13(17)18/h7,9-10H,2-6H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 3-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
3-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 282.36 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 55236956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).