[2-(1,3-benzothiazol-2-yl)cyclohexyl]-(3,5-dimethylpiperidin-1-yl)methanone

C21H28N2OS — CID 24672040

IUPAC[2-(1,3-benzothiazol-2-yl)cyclohexyl]-(3,5-dimethylpiperidin-1-yl)methanone
SMILESCC1CC(C)CN(C(=O)C2CCCCC2c2nc3ccccc3s2)C1
InChIInChI=1S/C21H28N2OS/c1-14-11-15(2)13-23(12-14)21(24)17-8-4-3-7-16(17)20-22-18-9-5-6-10-19(18)25-20/h5-6,9-10,14-17H,3-4,7-8,11-13H2,1-2H3
InChIKeyJFPCKSJBXYMUAK-UHFFFAOYSA-N
MW356.54 g/mol
LogP5.07
Rot. Bonds2

About [2-(1,3-benzothiazol-2-yl)cyclohexyl]-(3,5-dimethylpiperidin-1-yl)methanone

[2-(1,3-benzothiazol-2-yl)cyclohexyl]-(3,5-dimethylpiperidin-1-yl)methanone (PubChem CID 24672040) has the molecular formula C21H28N2OS and a molecular weight of 356.54 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-yl)cyclohexyl]-(3,5-dimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-yl)cyclohexyl]-(3,5-dimethylpiperidin-1-yl)methanone
PubChem CID24672040
Molecular FormulaC21H28N2OS
Molecular Weight356.54 g/mol
Exact Mass356.19
IUPAC Name[2-(1,3-benzothiazol-2-yl)cyclohexyl]-(3,5-dimethylpiperidin-1-yl)methanone
SMILESCC1CC(C)CN(C(=O)C2CCCCC2c2nc3ccccc3s2)C1
InChIInChI=1S/C21H28N2OS/c1-14-11-15(2)13-23(12-14)21(24)17-8-4-3-7-16(17)20-22-18-9-5-6-10-19(18)25-20/h5-6,9-10,14-17H,3-4,7-8,11-13H2,1-2H3
InChIKeyJFPCKSJBXYMUAK-UHFFFAOYSA-N
XLogP5.07
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.54
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(1,3-benzothiazol-2-yl)cyclohexyl]-(4-methylpiperidin-1-yl)methanone
CID 24659727
[2-(1,3-benzothiazol-2-yl)cyclohexyl]-morpholin-4-ylmethanone
CID 47007759
[(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 41183009
[(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 30906845
[(1R,6R)-6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 124828914
(2R)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 9336851
cis-(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid
CID 51674035
cis-[(1S)-1-cyanoethyl] (1R,2S)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 11925583
[3-(aminomethyl)pyrrolidin-1-yl]-[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]methanone
CID 119484424
[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(2-methylmorpholin-4-yl)methanone
CID 56811126
N-(1,3-benzothiazol-2-yl)-3,5-dimethylpiperidine-1-carboxamide
CID 46699373
(2-aminocyclopentyl)-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride
CID 119830366

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-yl)cyclohexyl]-(3,5-dimethylpiperidin-1-yl)methanone?
The IUPAC name of [2-(1,3-benzothiazol-2-yl)cyclohexyl]-(3,5-dimethylpiperidin-1-yl)methanone (CID 24672040) is [2-(1,3-benzothiazol-2-yl)cyclohexyl]-(3,5-dimethylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-(1,3-benzothiazol-2-yl)cyclohexyl]-(3,5-dimethylpiperidin-1-yl)methanone?
The canonical SMILES for [2-(1,3-benzothiazol-2-yl)cyclohexyl]-(3,5-dimethylpiperidin-1-yl)methanone is CC1CC(C)CN(C(=O)C2CCCCC2c2nc3ccccc3s2)C1.
What is the InChIKey of [2-(1,3-benzothiazol-2-yl)cyclohexyl]-(3,5-dimethylpiperidin-1-yl)methanone?
The InChIKey is JFPCKSJBXYMUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2OS/c1-14-11-15(2)13-23(12-14)21(24)17-8-4-3-7-16(17)20-22-18-9-5-6-10-19(18)25-20/h5-6,9-10,14-17H,3-4,7-8,11-13H2,1-2H3.
What are the key properties of [2-(1,3-benzothiazol-2-yl)cyclohexyl]-(3,5-dimethylpiperidin-1-yl)methanone?
[2-(1,3-benzothiazol-2-yl)cyclohexyl]-(3,5-dimethylpiperidin-1-yl)methanone has a molecular weight of 356.54 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-yl)cyclohexyl]-(3,5-dimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 24672040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).