(1S,6R)-6-[[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate

C22H25N2O3S- — CID 7310036

IUPAC(1S,6R)-6-[[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCC1=C(C)C[C@@H](C(=O)Nc2nc(-c3ccc(C)cc3C)c(C)s2)[C@@H](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)/p-1/t17-,18+/m1/s1
InChIKeyIAJMHXAPLGFHOT-MSOLQXFVSA-M
MW397.52 g/mol
LogP3.79
Rot. Bonds4

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

(1S,6R)-6-[[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate (PubChem CID 7310036) has the molecular formula C22H25N2O3S- and a molecular weight of 397.52 g/mol. Its IUPAC name is (1S,6R)-6-[[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,6R)-6-[[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
PubChem CID7310036
Molecular FormulaC22H25N2O3S-
Molecular Weight397.52 g/mol
Exact Mass397.16
IUPAC Name(1S,6R)-6-[[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCC1=C(C)C[C@@H](C(=O)Nc2nc(-c3ccc(C)cc3C)c(C)s2)[C@@H](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)/p-1/t17-,18+/m1/s1
InChIKeyIAJMHXAPLGFHOT-MSOLQXFVSA-M
XLogP3.79
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-acetyl-N-[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 17143902
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 87310875
2-amino-N-[4-(2,5-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 39177638
cis-(1R,2S)-2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 6937188
6-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 4217089
3-amino-N-[4-(2,5-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]propanamide
CID 39183433
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
N-[4-(2,5-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]furan-2-carboxamide
CID 774248
N-cyclopentyl-N'-[4-(2,5-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]butanediamide
CID 156585824
(1R,6R)-6-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1294705
cis-(1S,2R)-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 6949082

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,6R)-6-[[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate (CID 7310036) is (1S,6R)-6-[[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,6R)-6-[[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,6R)-6-[[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate is CC1=C(C)C[C@@H](C(=O)Nc2nc(-c3ccc(C)cc3C)c(C)s2)[C@@H](C(=O)[O-])C1.
What is the InChIKey of (1S,6R)-6-[[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The InChIKey is IAJMHXAPLGFHOT-MSOLQXFVSA-M. 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)/p-1/t17-,18+/m1/s1.
What are the key properties of (1S,6R)-6-[[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
(1S,6R)-6-[[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7310036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).