6-(1,3-benzothiazol-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclohex-3-ene-1-carboxamide

C23H21N5OS — CID 78865336

IUPAC6-(1,3-benzothiazol-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(Nc1ccc(Cn2cncn2)cc1)C1CC=CCC1c1nc2ccccc2s1
InChIInChI=1S/C23H21N5OS/c29-22(26-17-11-9-16(10-12-17)13-28-15-24-14-25-28)18-5-1-2-6-19(18)23-27-20-7-3-4-8-21(20)30-23/h1-4,7-12,14-15,18-19H,5-6,13H2,(H,26,29)
InChIKeyYMVGSLZJLVBQQX-UHFFFAOYSA-N
MW415.52 g/mol
LogP4.62
Rot. Bonds5

About 6-(1,3-benzothiazol-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclohex-3-ene-1-carboxamide

6-(1,3-benzothiazol-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclohex-3-ene-1-carboxamide (PubChem CID 78865336) has the molecular formula C23H21N5OS and a molecular weight of 415.52 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzothiazol-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclohex-3-ene-1-carboxamide
PubChem CID78865336
Molecular FormulaC23H21N5OS
Molecular Weight415.52 g/mol
Exact Mass415.15
IUPAC Name6-(1,3-benzothiazol-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(Nc1ccc(Cn2cncn2)cc1)C1CC=CCC1c1nc2ccccc2s1
InChIInChI=1S/C23H21N5OS/c29-22(26-17-11-9-16(10-12-17)13-28-15-24-14-25-28)18-5-1-2-6-19(18)23-27-20-7-3-4-8-21(20)30-23/h1-4,7-12,14-15,18-19H,5-6,13H2,(H,26,29)
InChIKeyYMVGSLZJLVBQQX-UHFFFAOYSA-N
XLogP4.62
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(1,3-benzothiazol-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclohex-3-ene-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(1,3-benzothiazol-2-yl)-N-(1-benzylpiperidin-4-yl)cyclohex-3-ene-1-carboxamide
CID 55537092
N-[4-[[[(1R,6S)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]amino]methyl]phenyl]furan-2-carboxamide
CID 51934183
6-(1,3-benzothiazol-2-yl)-N-(6-methoxy-3-pyridinyl)cyclohex-3-ene-1-carboxamide
CID 55537167
6-(1,3-benzothiazol-2-yl)-N-[2-(4-bromoanilino)-2-oxoethyl]cyclohex-3-ene-1-carboxamide
CID 55993204
6-(1,3-benzothiazol-2-yl)-N-ethylcyclohex-3-ene-1-carboxamide
CID 47323856
6-(1,3-benzothiazol-2-yl)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)cyclohex-3-ene-1-carboxamide
CID 55962248
N-(1,3-benzothiazol-2-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 46508382
(1R,6S)-6-(1,3-benzothiazol-2-yl)-N-(2,2,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide
CID 51934202
(1S,6S)-6-(1,3-benzothiazol-2-yl)-N-(2,2,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide
CID 51934200
(1S,6R)-6-(1,3-benzothiazol-2-yl)-N'-(4-fluorophenyl)cyclohex-3-ene-1-carbohydrazide
CID 95934584
6-(1,3-benzothiazol-2-yl)-N'-(4-fluorophenyl)cyclohex-3-ene-1-carbohydrazide
CID 75460732
N-(2-amino-2-methylpropyl)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxamide
CID 119627156

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of 6-(1,3-benzothiazol-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclohex-3-ene-1-carboxamide (CID 78865336) is 6-(1,3-benzothiazol-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for 6-(1,3-benzothiazol-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for 6-(1,3-benzothiazol-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclohex-3-ene-1-carboxamide is O=C(Nc1ccc(Cn2cncn2)cc1)C1CC=CCC1c1nc2ccccc2s1.
What is the InChIKey of 6-(1,3-benzothiazol-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is YMVGSLZJLVBQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5OS/c29-22(26-17-11-9-16(10-12-17)13-28-15-24-14-25-28)18-5-1-2-6-19(18)23-27-20-7-3-4-8-21(20)30-23/h1-4,7-12,14-15,18-19H,5-6,13H2,(H,26,29).
What are the key properties of 6-(1,3-benzothiazol-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclohex-3-ene-1-carboxamide?
6-(1,3-benzothiazol-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 415.52 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 78865336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).