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

C14H18N2O3S — CID 6464463

IUPAC3,4-dimethyl-6-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)Nc2nc(C)cs2)C(C(=O)O)C1
InChIInChI=1S/C14H18N2O3S/c1-7-4-10(11(13(18)19)5-8(7)2)12(17)16-14-15-9(3)6-20-14/h6,10-11H,4-5H2,1-3H3,(H,18,19)(H,15,16,17)
InChIKeyRILOIBWITMBKQV-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.84
Rot. Bonds3

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

3,4-dimethyl-6-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 6464463) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3,4-dimethyl-6-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name3,4-dimethyl-6-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID6464463
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name3,4-dimethyl-6-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)Nc2nc(C)cs2)C(C(=O)O)C1
InChIInChI=1S/C14H18N2O3S/c1-7-4-10(11(13(18)19)5-8(7)2)12(17)16-14-15-9(3)6-20-14/h6,10-11H,4-5H2,1-3H3,(H,18,19)(H,15,16,17)
InChIKeyRILOIBWITMBKQV-UHFFFAOYSA-N
XLogP2.84
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-6-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 3,4-dimethyl-6-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 6464463) is 3,4-dimethyl-6-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 3,4-dimethyl-6-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 3,4-dimethyl-6-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC1=C(C)CC(C(=O)Nc2nc(C)cs2)C(C(=O)O)C1.
What is the InChIKey of 3,4-dimethyl-6-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is RILOIBWITMBKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-7-4-10(11(13(18)19)5-8(7)2)12(17)16-14-15-9(3)6-20-14/h6,10-11H,4-5H2,1-3H3,(H,18,19)(H,15,16,17).
What are the key properties of 3,4-dimethyl-6-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
3,4-dimethyl-6-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 294.38 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-6-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 6464463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).