6-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C22H26N2O3S — CID 4177351

IUPAC6-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1sc(NC(=O)C2CC=CCC2C(=O)O)nc1-c1ccc(CC(C)C)cc1
InChIInChI=1S/C22H26N2O3S/c1-13(2)12-15-8-10-16(11-9-15)19-14(3)28-22(23-19)24-20(25)17-6-4-5-7-18(17)21(26)27/h4-5,8-11,13,17-18H,6-7,12H2,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyWCAYKVUDNCORBO-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.92
Rot. Bonds6

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

6-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 4177351) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 6-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID4177351
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name6-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1sc(NC(=O)C2CC=CCC2C(=O)O)nc1-c1ccc(CC(C)C)cc1
InChIInChI=1S/C22H26N2O3S/c1-13(2)12-15-8-10-16(11-9-15)19-14(3)28-22(23-19)24-20(25)17-6-4-5-7-18(17)21(26)27/h4-5,8-11,13,17-18H,6-7,12H2,1-3H3,(H,26,27)(H,23,24,25)
InChIKeyWCAYKVUDNCORBO-UHFFFAOYSA-N
XLogP4.92
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.92
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

(1R,6R)-6-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7058254
6-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 4217089
(1R,2S,3S,4R)-3-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124718516
trans-(1S,2S)-2-[[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1231767
6-[[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 19713170
trans-(1S,2S)-2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 753063
cis-(1R,2S)-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 26291745
cis-(1R,2S)-2-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1229830
(1S,6S)-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1221076
(1R,2R,3R,4R)-3-[[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 100690098
(1S,6R)-6-[[3-carbamoyl-4-(4-ethylphenyl)-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27524790
6-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 17376307

Frequently Asked Questions

What is the IUPAC name of 6-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 4177351) is 6-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is Cc1sc(NC(=O)C2CC=CCC2C(=O)O)nc1-c1ccc(CC(C)C)cc1.
What is the InChIKey of 6-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is WCAYKVUDNCORBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-13(2)12-15-8-10-16(11-9-15)19-14(3)28-22(23-19)24-20(25)17-6-4-5-7-18(17)21(26)27/h4-5,8-11,13,17-18H,6-7,12H2,1-3H3,(H,26,27)(H,23,24,25).
What are the key properties of 6-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 398.53 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 4177351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).