6-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

C13H16N2O3S — CID 54913406

IUPAC6-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1csc(CNC(=O)C2CC=CCC2C(=O)O)n1
InChIInChI=1S/C13H16N2O3S/c1-8-7-19-11(15-8)6-14-12(16)9-4-2-3-5-10(9)13(17)18/h2-3,7,9-10H,4-6H2,1H3,(H,14,16)(H,17,18)
InChIKeyWINYLQFVKWBPLW-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.73
Rot. Bonds4

About 6-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 54913406) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 6-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID54913406
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name6-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1csc(CNC(=O)C2CC=CCC2C(=O)O)n1
InChIInChI=1S/C13H16N2O3S/c1-8-7-19-11(15-8)6-14-12(16)9-4-2-3-5-10(9)13(17)18/h2-3,7,9-10H,4-6H2,1H3,(H,14,16)(H,17,18)
InChIKeyWINYLQFVKWBPLW-UHFFFAOYSA-N
XLogP1.73
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidine-4-carboxamide
CID 61044449
4-methyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 114390988
(1S,6R)-6-(1,3-thiazol-4-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 95357551
N-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidine-4-carboxamide;dihydrochloride
CID 119839235
trans-(1R,2R)-2-[4-(4-methyl-1,3-thiazol-2-yl)butylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125119577
2-[4-(4-methyl-1,3-thiazol-2-yl)butylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975907
3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 66032039
(1R,6S)-6-[(4-methylphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7728149
(2R)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 94177447
3-amino-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclopentane-1-carboxamide
CID 66008151
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(propylamino)oxolane-3-carboxamide
CID 66257106
2-[carboxymethyl-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]amino]acetic acid
CID 63644619

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 54913406) is 6-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is Cc1csc(CNC(=O)C2CC=CCC2C(=O)O)n1.
What is the InChIKey of 6-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is WINYLQFVKWBPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-8-7-19-11(15-8)6-14-12(16)9-4-2-3-5-10(9)13(17)18/h2-3,7,9-10H,4-6H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 6-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 280.35 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 54913406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).