6-[[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C22H26N2O3S — CID 4166285

IUPAC6-[[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)Nc2nc(-c3ccc(C)cc3C)c(C)s2)C(C(=O)O)C1
InChIInChI=1S/C22H26N2O3S/c1-11-6-7-16(14(4)8-11)19-15(5)28-22(23-19)24-20(25)17-9-12(2)13(3)10-18(17)21(26)27/h6-8,17-18H,9-10H2,1-5H3,(H,26,27)(H,23,24,25)
InChIKeyIAJMHXAPLGFHOT-UHFFFAOYSA-N
MW398.53 g/mol
LogP5.12
Rot. Bonds4

About 6-[[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

6-[[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 4166285) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 6-[[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID4166285
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name6-[[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)Nc2nc(-c3ccc(C)cc3C)c(C)s2)C(C(=O)O)C1
InChIInChI=1S/C22H26N2O3S/c1-11-6-7-16(14(4)8-11)19-15(5)28-22(23-19)24-20(25)17-9-12(2)13(3)10-18(17)21(26)27/h6-8,17-18H,9-10H2,1-5H3,(H,26,27)(H,23,24,25)
InChIKeyIAJMHXAPLGFHOT-UHFFFAOYSA-N
XLogP5.12
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 55.12
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 6-[[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 4166285) is 6-[[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CC1=C(C)CC(C(=O)Nc2nc(-c3ccc(C)cc3C)c(C)s2)C(C(=O)O)C1.
What is the InChIKey of 6-[[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is IAJMHXAPLGFHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-11-6-7-16(14(4)8-11)19-15(5)28-22(23-19)24-20(25)17-9-12(2)13(3)10-18(17)21(26)27/h6-8,17-18H,9-10H2,1-5H3,(H,26,27)(H,23,24,25).
What are the key properties of 6-[[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
6-[[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 398.53 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 4166285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).