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

C19H19ClN2O3S — CID 996347

IUPAC(1R,6R)-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@@H](C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)[C@H](C(=O)O)C1
InChIInChI=1S/C19H19ClN2O3S/c1-10-7-14(15(18(24)25)8-11(10)2)17(23)22-19-21-16(9-26-19)12-3-5-13(20)6-4-12/h3-6,9,14-15H,7-8H2,1-2H3,(H,24,25)(H,21,22,23)/t14-,15-/m1/s1
InChIKeyDKBMKSLNFMHPCW-HUUCEWRRSA-N
MW390.89 g/mol
LogP4.85
Rot. Bonds4

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

(1R,6R)-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 996347) has the molecular formula C19H19ClN2O3S and a molecular weight of 390.89 g/mol. Its IUPAC name is (1R,6R)-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6R)-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID996347
Molecular FormulaC19H19ClN2O3S
Molecular Weight390.89 g/mol
Exact Mass390.08
IUPAC Name(1R,6R)-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@@H](C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)[C@H](C(=O)O)C1
InChIInChI=1S/C19H19ClN2O3S/c1-10-7-14(15(18(24)25)8-11(10)2)17(23)22-19-21-16(9-26-19)12-3-5-13(20)6-4-12/h3-6,9,14-15H,7-8H2,1-2H3,(H,24,25)(H,21,22,23)/t14-,15-/m1/s1
InChIKeyDKBMKSLNFMHPCW-HUUCEWRRSA-N
XLogP4.85
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 54.85
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

cis-(1S,2R)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 8838993
2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 4551012
(1S,6S)-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1221076
trans-(1S,2S)-2-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 2449771
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 55649325
(1R,2R,3R,4R)-3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124714884
(1S,2R,3S,4R)-3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100708964
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-phenylcyclopropane-1-carboxamide
CID 5015586
cis-(1S,2R)-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1000957
trans-(1S,2S)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1226249
6-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 3451390
ethyl N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamate
CID 3624682

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6R)-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 996347) is (1R,6R)-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6R)-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6R)-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CC1=C(C)C[C@@H](C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)[C@H](C(=O)O)C1.
What is the InChIKey of (1R,6R)-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is DKBMKSLNFMHPCW-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H19ClN2O3S/c1-10-7-14(15(18(24)25)8-11(10)2)17(23)22-19-21-16(9-26-19)12-3-5-13(20)6-4-12/h3-6,9,14-15H,7-8H2,1-2H3,(H,24,25)(H,21,22,23)/t14-,15-/m1/s1.
What are the key properties of (1R,6R)-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
(1R,6R)-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 390.89 g/mol, XLogP of 4.85, 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-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 996347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).