3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid

C13H18N2O3S — CID 55237341

IUPAC3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ncc(CNC(=O)C2CCCC(C(=O)O)C2)s1
InChIInChI=1S/C13H18N2O3S/c1-8-14-6-11(19-8)7-15-12(16)9-3-2-4-10(5-9)13(17)18/h6,9-10H,2-5,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyQPTSPQAKASMPJY-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.96
Rot. Bonds4

About 3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid

3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 55237341) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID55237341
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ncc(CNC(=O)C2CCCC(C(=O)O)C2)s1
InChIInChI=1S/C13H18N2O3S/c1-8-14-6-11(19-8)7-15-12(16)9-3-2-4-10(5-9)13(17)18/h6,9-10H,2-5,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyQPTSPQAKASMPJY-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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Related Compounds

Ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]cyclohexane-1-carboxylate
CID 54868625
3-Methyl-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-5-oxopentanoic acid
CID 55155604
3-[(4-Methyl-1,3-thiazol-5-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 55236956
2-[Methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 60949395
1-[2-[Methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 60949644
2-[1-[2-[Methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-2-oxoethyl]cyclopentyl]acetic acid
CID 61070761
2-[(2-Methyl-1,3-thiazol-5-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 61280228
5-[(2-Methyl-1,3-thiazol-5-yl)methylamino]-5-oxopentanoic acid
CID 61281011
1-[2-[(2-Methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 61281404
1-[2-[(2-Methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 61281406
1-[2-[(2-Methyl-1,3-thiazol-5-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 61281989
6-[(2-Methyl-1,3-thiazol-5-yl)methylamino]-6-oxohexanoic acid
CID 61282180

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid (CID 55237341) is 3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid is Cc1ncc(CNC(=O)C2CCCC(C(=O)O)C2)s1.
What is the InChIKey of 3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is QPTSPQAKASMPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-8-14-6-11(19-8)7-15-12(16)9-3-2-4-10(5-9)13(17)18/h6,9-10H,2-5,7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
3-[(2-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-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 55237341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).