6-(1,3-benzothiazol-2-yl)-N-[2-(4-bromoanilino)-2-oxoethyl]cyclohex-3-ene-1-carboxamide

C22H20BrN3O2S — CID 55993204

IUPAC6-(1,3-benzothiazol-2-yl)-N-[2-(4-bromoanilino)-2-oxoethyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(CNC(=O)C1CC=CCC1c1nc2ccccc2s1)Nc1ccc(Br)cc1
InChIInChI=1S/C22H20BrN3O2S/c23-14-9-11-15(12-10-14)25-20(27)13-24-21(28)16-5-1-2-6-17(16)22-26-18-7-3-4-8-19(18)29-22/h1-4,7-12,16-17H,5-6,13H2,(H,24,28)(H,25,27)
InChIKeyZMSDRFKAKOGIMJ-UHFFFAOYSA-N
MW470.39 g/mol
LogP4.86
Rot. Bonds5

About 6-(1,3-benzothiazol-2-yl)-N-[2-(4-bromoanilino)-2-oxoethyl]cyclohex-3-ene-1-carboxamide

6-(1,3-benzothiazol-2-yl)-N-[2-(4-bromoanilino)-2-oxoethyl]cyclohex-3-ene-1-carboxamide (PubChem CID 55993204) has the molecular formula C22H20BrN3O2S and a molecular weight of 470.39 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-2-yl)-N-[2-(4-bromoanilino)-2-oxoethyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzothiazol-2-yl)-N-[2-(4-bromoanilino)-2-oxoethyl]cyclohex-3-ene-1-carboxamide
PubChem CID55993204
Molecular FormulaC22H20BrN3O2S
Molecular Weight470.39 g/mol
Exact Mass469.05
IUPAC Name6-(1,3-benzothiazol-2-yl)-N-[2-(4-bromoanilino)-2-oxoethyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(CNC(=O)C1CC=CCC1c1nc2ccccc2s1)Nc1ccc(Br)cc1
InChIInChI=1S/C22H20BrN3O2S/c23-14-9-11-15(12-10-14)25-20(27)13-24-21(28)16-5-1-2-6-17(16)22-26-18-7-3-4-8-19(18)29-22/h1-4,7-12,16-17H,5-6,13H2,(H,24,28)(H,25,27)
InChIKeyZMSDRFKAKOGIMJ-UHFFFAOYSA-N
XLogP4.86
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.39
LogP ≤ 54.86
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

6-(1,3-benzothiazol-2-yl)-N-ethylcyclohex-3-ene-1-carboxamide
CID 47323856
(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
N-(2-amino-2-methylpropyl)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxamide
CID 119627156
6-(1,3-benzothiazol-2-yl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]cyclohex-3-ene-1-carboxamide
CID 71849718
N-[4-[[[(1R,6S)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]amino]methyl]phenyl]furan-2-carboxamide
CID 51934183
N-(2-amino-2-phenylethyl)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxamide
CID 119528072
(1S,6R)-6-(1,3-benzothiazol-2-yl)-N-[2-(methanesulfonamido)ethyl]cyclohex-3-ene-1-carboxamide
CID 37287870
(1S,6R)-6-(1,3-benzothiazol-2-yl)-N-(2-phenylsulfanylethyl)cyclohex-3-ene-1-carboxamide
CID 51934155
(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
6-(1,3-benzothiazol-2-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]cyclohex-3-ene-1-carboxamide;dihydrochloride
CID 120947840

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-2-yl)-N-[2-(4-bromoanilino)-2-oxoethyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of 6-(1,3-benzothiazol-2-yl)-N-[2-(4-bromoanilino)-2-oxoethyl]cyclohex-3-ene-1-carboxamide (CID 55993204) is 6-(1,3-benzothiazol-2-yl)-N-[2-(4-bromoanilino)-2-oxoethyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for 6-(1,3-benzothiazol-2-yl)-N-[2-(4-bromoanilino)-2-oxoethyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for 6-(1,3-benzothiazol-2-yl)-N-[2-(4-bromoanilino)-2-oxoethyl]cyclohex-3-ene-1-carboxamide is O=C(CNC(=O)C1CC=CCC1c1nc2ccccc2s1)Nc1ccc(Br)cc1.
What is the InChIKey of 6-(1,3-benzothiazol-2-yl)-N-[2-(4-bromoanilino)-2-oxoethyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is ZMSDRFKAKOGIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O2S/c23-14-9-11-15(12-10-14)25-20(27)13-24-21(28)16-5-1-2-6-17(16)22-26-18-7-3-4-8-19(18)29-22/h1-4,7-12,16-17H,5-6,13H2,(H,24,28)(H,25,27).
What are the key properties of 6-(1,3-benzothiazol-2-yl)-N-[2-(4-bromoanilino)-2-oxoethyl]cyclohex-3-ene-1-carboxamide?
6-(1,3-benzothiazol-2-yl)-N-[2-(4-bromoanilino)-2-oxoethyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 470.39 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-2-yl)-N-[2-(4-bromoanilino)-2-oxoethyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 55993204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).