6-(1,3-benzothiazol-2-yl)-N-(6-methoxy-3-pyridinyl)cyclohex-3-ene-1-carboxamide

C20H19N3O2S — CID 55537167

IUPAC6-(1,3-benzothiazol-2-yl)-N-(6-methoxy-3-pyridinyl)cyclohex-3-ene-1-carboxamide
SMILESCOc1ccc(NC(=O)C2CC=CCC2c2nc3ccccc3s2)cn1
InChIInChI=1S/C20H19N3O2S/c1-25-18-11-10-13(12-21-18)22-19(24)14-6-2-3-7-15(14)20-23-16-8-4-5-9-17(16)26-20/h2-5,8-12,14-15H,6-7H2,1H3,(H,22,24)
InChIKeyYXBDHWBQLKGKOG-UHFFFAOYSA-N
MW365.46 g/mol
LogP4.39
Rot. Bonds4

About 6-(1,3-benzothiazol-2-yl)-N-(6-methoxy-3-pyridinyl)cyclohex-3-ene-1-carboxamide

6-(1,3-benzothiazol-2-yl)-N-(6-methoxy-3-pyridinyl)cyclohex-3-ene-1-carboxamide (PubChem CID 55537167) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-2-yl)-N-(6-methoxy-3-pyridinyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzothiazol-2-yl)-N-(6-methoxy-3-pyridinyl)cyclohex-3-ene-1-carboxamide
PubChem CID55537167
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name6-(1,3-benzothiazol-2-yl)-N-(6-methoxy-3-pyridinyl)cyclohex-3-ene-1-carboxamide
SMILESCOc1ccc(NC(=O)C2CC=CCC2c2nc3ccccc3s2)cn1
InChIInChI=1S/C20H19N3O2S/c1-25-18-11-10-13(12-21-18)22-19(24)14-6-2-3-7-15(14)20-23-16-8-4-5-9-17(16)26-20/h2-5,8-12,14-15H,6-7H2,1H3,(H,22,24)
InChIKeyYXBDHWBQLKGKOG-UHFFFAOYSA-N
XLogP4.39
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 54.39
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
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
N-(2-amino-2-methylpropyl)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxamide
CID 119627156
(1R,6S)-6-(1,3-benzothiazol-2-yl)-N-(2,2,2-trifluoroethyl)cyclohex-3-ene-1-carboxamide
CID 51934202
6-(1,3-benzothiazol-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclohex-3-ene-1-carboxamide
CID 78865336
6-(1,3-benzothiazol-2-yl)-N-[2-(4-bromoanilino)-2-oxoethyl]cyclohex-3-ene-1-carboxamide
CID 55993204
N'-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-4-fluorobenzohydrazide
CID 55565632
[(1R,6R)-6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 124828914
(1S,6R)-6-(1,3-benzothiazol-2-yl)-N-[2-(methanesulfonamido)ethyl]cyclohex-3-ene-1-carboxamide
CID 37287870
N-[4-[[[(1R,6S)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]amino]methyl]phenyl]furan-2-carboxamide
CID 51934183
4-(1,3-benzothiazol-2-yl)-N-(6-methoxy-3-pyridinyl)butanamide
CID 2472699

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-2-yl)-N-(6-methoxy-3-pyridinyl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of 6-(1,3-benzothiazol-2-yl)-N-(6-methoxy-3-pyridinyl)cyclohex-3-ene-1-carboxamide (CID 55537167) is 6-(1,3-benzothiazol-2-yl)-N-(6-methoxy-3-pyridinyl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for 6-(1,3-benzothiazol-2-yl)-N-(6-methoxy-3-pyridinyl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for 6-(1,3-benzothiazol-2-yl)-N-(6-methoxy-3-pyridinyl)cyclohex-3-ene-1-carboxamide is COc1ccc(NC(=O)C2CC=CCC2c2nc3ccccc3s2)cn1.
What is the InChIKey of 6-(1,3-benzothiazol-2-yl)-N-(6-methoxy-3-pyridinyl)cyclohex-3-ene-1-carboxamide?
The InChIKey is YXBDHWBQLKGKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-25-18-11-10-13(12-21-18)22-19(24)14-6-2-3-7-15(14)20-23-16-8-4-5-9-17(16)26-20/h2-5,8-12,14-15H,6-7H2,1H3,(H,22,24).
What are the key properties of 6-(1,3-benzothiazol-2-yl)-N-(6-methoxy-3-pyridinyl)cyclohex-3-ene-1-carboxamide?
6-(1,3-benzothiazol-2-yl)-N-(6-methoxy-3-pyridinyl)cyclohex-3-ene-1-carboxamide has a molecular weight of 365.46 g/mol, XLogP of 4.39, 4 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-(6-methoxy-3-pyridinyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 55537167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).