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

C22H25N2O3S- — CID 7058254

IUPAC(1R,6R)-6-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCc1sc(NC(=O)[C@@H]2CC=CC[C@H]2C(=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)/p-1/t17-,18-/m1/s1
InChIKeyWCAYKVUDNCORBO-QZTJIDSGSA-M
MW397.52 g/mol
LogP3.59
Rot. Bonds6

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

(1R,6R)-6-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 7058254) has the molecular formula C22H25N2O3S- and a molecular weight of 397.52 g/mol. Its IUPAC name is (1R,6R)-6-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1R,6R)-6-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID7058254
Molecular FormulaC22H25N2O3S-
Molecular Weight397.52 g/mol
Exact Mass397.16
IUPAC Name(1R,6R)-6-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCc1sc(NC(=O)[C@@H]2CC=CC[C@H]2C(=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)/p-1/t17-,18-/m1/s1
InChIKeyWCAYKVUDNCORBO-QZTJIDSGSA-M
XLogP3.59
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.59
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

6-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 4177351
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
cis-(1R,2S)-2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 6937188
trans-(1S,2S)-2-[[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1231767
cis-(1R,2S)-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 26291745
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
(1R)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]cyclohex-3-ene-1-carboxamide
CID 8780972
(1S,6R)-6-[[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7310036
trans-(1S,2S)-2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 753063
2-(methylamino)-N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]acetamide
CID 119681848
(1R,2S,3S,4S)-3-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11916163

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1R,6R)-6-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate (CID 7058254) is (1R,6R)-6-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1R,6R)-6-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1R,6R)-6-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate is Cc1sc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])nc1-c1ccc(CC(C)C)cc1.
What is the InChIKey of (1R,6R)-6-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is WCAYKVUDNCORBO-QZTJIDSGSA-M. 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)/p-1/t17-,18-/m1/s1.
What are the key properties of (1R,6R)-6-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate?
(1R,6R)-6-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7058254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).