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

C19H20N2O3S — CID 1294705

IUPAC(1R,6R)-6-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)n2)c(C)c1
InChIInChI=1S/C19H20N2O3S/c1-11-7-8-13(12(2)9-11)16-10-25-19(20-16)21-17(22)14-5-3-4-6-15(14)18(23)24/h3-4,7-10,14-15H,5-6H2,1-2H3,(H,23,24)(H,20,21,22)/t14-,15-/m1/s1
InChIKeyGQRCXXOFLDABNH-HUUCEWRRSA-N
MW356.45 g/mol
LogP4.03
Rot. Bonds4

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

(1R,6R)-6-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 1294705) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is (1R,6R)-6-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6R)-6-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID1294705
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name(1R,6R)-6-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)n2)c(C)c1
InChIInChI=1S/C19H20N2O3S/c1-11-7-8-13(12(2)9-11)16-10-25-19(20-16)21-17(22)14-5-3-4-6-15(14)18(23)24/h3-4,7-10,14-15H,5-6H2,1-2H3,(H,23,24)(H,20,21,22)/t14-,15-/m1/s1
InChIKeyGQRCXXOFLDABNH-HUUCEWRRSA-N
XLogP4.03
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.03
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

trans-(1S,2S)-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 40820828
trans-(1R,2R)-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 40820829
(1S,6S)-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1221076
(1S,2S,3R,4S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98288443
1-amino-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 119685811
6-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 3451390
N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-methylpropanamide
CID 3627689
(1R,2S,3S,4S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11917337
(1R,6R)-6-[(2,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 690367
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 4670180
N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 25259755
4-(2,4-dimethylphenyl)-N-methyl-1,3-thiazol-2-amine
CID 17465165

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6R)-6-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 1294705) is (1R,6R)-6-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6R)-6-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6R)-6-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is Cc1ccc(-c2csc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)n2)c(C)c1.
What is the InChIKey of (1R,6R)-6-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is GQRCXXOFLDABNH-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-11-7-8-13(12(2)9-11)16-10-25-19(20-16)21-17(22)14-5-3-4-6-15(14)18(23)24/h3-4,7-10,14-15H,5-6H2,1-2H3,(H,23,24)(H,20,21,22)/t14-,15-/m1/s1.
What are the key properties of (1R,6R)-6-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1R,6R)-6-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 356.45 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 1294705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).