6-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C13H16N2O3S — CID 55013273

IUPAC6-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(Cc1cscn1)C(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C13H16N2O3S/c1-15(6-9-7-19-8-14-9)12(16)10-4-2-3-5-11(10)13(17)18/h2-3,7-8,10-11H,4-6H2,1H3,(H,17,18)
InChIKeyKHTMOQAHXJAXME-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.77
Rot. Bonds4

About 6-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 55013273) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 6-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID55013273
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name6-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(Cc1cscn1)C(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C13H16N2O3S/c1-15(6-9-7-19-8-14-9)12(16)10-4-2-3-5-11(10)13(17)18/h2-3,7-8,10-11H,4-6H2,1H3,(H,17,18)
InChIKeyKHTMOQAHXJAXME-UHFFFAOYSA-N
XLogP1.77
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-2-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114511706
(1S,6R)-6-(1,3-thiazol-4-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 95357551
5-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107427011
3-amino-N-methyl-N-(1,3-thiazol-4-ylmethyl)cyclopentane-1-carboxamide
CID 66010670
(2R,3S)-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)morpholine-3-carboxamide
CID 120940162
2-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoic acid
CID 79801758
2-cyclopropyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]acetic acid
CID 55107585
2-(aminomethyl)-2-ethyl-N-methyl-N-(1,3-thiazol-4-ylmethyl)butanamide
CID 113308943
2,2,2-trifluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide
CID 62729172
N-methyl-N-(1,3-thiazol-4-ylmethyl)pyrrolidine-1-carboxamide
CID 115592952
4-methoxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)pyrrolidine-2-carboxamide
CID 55012169
(2R)-2-amino-N-methyl-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 78974670

Frequently Asked Questions

What is the IUPAC name of 6-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 55013273) is 6-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CN(Cc1cscn1)C(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is KHTMOQAHXJAXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-15(6-9-7-19-8-14-9)12(16)10-4-2-3-5-11(10)13(17)18/h2-3,7-8,10-11H,4-6H2,1H3,(H,17,18).
What are the key properties of 6-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 280.35 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 55013273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).