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

C24H27N3O3S2 — CID 55982260

IUPAC6-(1,3-benzothiazol-2-yl)-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]cyclohex-3-ene-1-carboxamide
SMILESCC(NC(=O)C1CC=CCC1c1nc2ccccc2s1)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C24H27N3O3S2/c1-16(17-12-14-18(15-13-17)32(29,30)27(2)3)25-23(28)19-8-4-5-9-20(19)24-26-21-10-6-7-11-22(21)31-24/h4-7,10-16,19-20H,8-9H2,1-3H3,(H,25,28)
InChIKeyHIBYZQZTKUQOIN-UHFFFAOYSA-N
MW469.63 g/mol
LogP4.47
Rot. Bonds6

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

6-(1,3-benzothiazol-2-yl)-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]cyclohex-3-ene-1-carboxamide (PubChem CID 55982260) has the molecular formula C24H27N3O3S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-2-yl)-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzothiazol-2-yl)-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]cyclohex-3-ene-1-carboxamide
PubChem CID55982260
Molecular FormulaC24H27N3O3S2
Molecular Weight469.63 g/mol
Exact Mass469.15
IUPAC Name6-(1,3-benzothiazol-2-yl)-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]cyclohex-3-ene-1-carboxamide
SMILESCC(NC(=O)C1CC=CCC1c1nc2ccccc2s1)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C24H27N3O3S2/c1-16(17-12-14-18(15-13-17)32(29,30)27(2)3)25-23(28)19-8-4-5-9-20(19)24-26-21-10-6-7-11-22(21)31-24/h4-7,10-16,19-20H,8-9H2,1-3H3,(H,25,28)
InChIKeyHIBYZQZTKUQOIN-UHFFFAOYSA-N
XLogP4.47
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 54.47
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-(1,3-benzothiazol-2-yl)-N-ethylcyclohex-3-ene-1-carboxamide
CID 47323856
(1S,6R)-6-(1,3-benzothiazol-2-yl)-N-[2-(methanesulfonamido)ethyl]cyclohex-3-ene-1-carboxamide
CID 37287870
N-(2-amino-2-methylpropyl)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxamide
CID 119627156
N-(2-amino-2-phenylethyl)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxamide
CID 119528072
(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
6-(1,3-benzothiazol-2-yl)-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]cyclohex-3-ene-1-carboxamide
CID 55599479
(1S,6R)-6-(1,3-benzothiazol-2-yl)-N-(2-phenylsulfanylethyl)cyclohex-3-ene-1-carboxamide
CID 51934155
2-[4-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 60554429
6-(1,3-benzothiazol-2-yl)-N'-(4-fluorophenyl)cyclohex-3-ene-1-carbohydrazide
CID 75460732
(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-(2,2-dimethyl-1,3-benzodioxol-5-yl)cyclohex-3-ene-1-carboxamide
CID 55962248

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-2-yl)-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of 6-(1,3-benzothiazol-2-yl)-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]cyclohex-3-ene-1-carboxamide (CID 55982260) is 6-(1,3-benzothiazol-2-yl)-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for 6-(1,3-benzothiazol-2-yl)-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for 6-(1,3-benzothiazol-2-yl)-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]cyclohex-3-ene-1-carboxamide is CC(NC(=O)C1CC=CCC1c1nc2ccccc2s1)c1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 6-(1,3-benzothiazol-2-yl)-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is HIBYZQZTKUQOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S2/c1-16(17-12-14-18(15-13-17)32(29,30)27(2)3)25-23(28)19-8-4-5-9-20(19)24-26-21-10-6-7-11-22(21)31-24/h4-7,10-16,19-20H,8-9H2,1-3H3,(H,25,28).
What are the key properties of 6-(1,3-benzothiazol-2-yl)-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]cyclohex-3-ene-1-carboxamide?
6-(1,3-benzothiazol-2-yl)-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 469.63 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-2-yl)-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 55982260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).