3,5-dimethoxy-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide

C20H23N3O3S — CID 3808385

IUPAC3,5-dimethoxy-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide
SMILESCOc1cc(OC)cc(C(=O)NC(=S)N2CCCCC2c2cccnc2)c1
InChIInChI=1S/C20H23N3O3S/c1-25-16-10-15(11-17(12-16)26-2)19(24)22-20(27)23-9-4-3-7-18(23)14-6-5-8-21-13-14/h5-6,8,10-13,18H,3-4,7,9H2,1-2H3,(H,22,24,27)
InChIKeyLSNOHYQIJSBYPH-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.34
Rot. Bonds4

About 3,5-dimethoxy-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide

3,5-dimethoxy-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide (PubChem CID 3808385) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 3,5-dimethoxy-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide
PubChem CID3808385
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name3,5-dimethoxy-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide
SMILESCOc1cc(OC)cc(C(=O)NC(=S)N2CCCCC2c2cccnc2)c1
InChIInChI=1S/C20H23N3O3S/c1-25-16-10-15(11-17(12-16)26-2)19(24)22-20(27)23-9-4-3-7-18(23)14-6-5-8-21-13-14/h5-6,8,10-13,18H,3-4,7,9H2,1-2H3,(H,22,24,27)
InChIKeyLSNOHYQIJSBYPH-UHFFFAOYSA-N
XLogP3.34
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dimethoxyphenyl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 110867000
N-(4-methoxybenzoyl)-2-pyridin-3-ylpiperidine-1-carboxamide
CID 23738906
N-(2-pyridin-3-ylpiperidine-1-carbothioyl)-4-(trifluoromethyl)benzamide
CID 146611635
(6-methoxy-1H-indol-2-yl)-[(2S)-2-pyridin-3-ylpiperidin-1-yl]methanone
CID 7070196
2-pyridin-3-ylpiperidine-1-carboxylic acid
CID 67067085
(2S)-N-(4-ethoxyphenyl)-2-pyridin-3-ylpiperidine-1-carbothioamide
CID 6940050
[2-(2-aminoethoxy)-4-methoxyphenyl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
CID 118786072
3-methoxy-N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 3622156
1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pentan-1-one
CID 3046833
4-fluoro-N-[2-(3-methylphenyl)piperidine-1-carbothioyl]benzamide
CID 146610457
3,5-dimethoxy-N-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]benzamide
CID 41264676
3,5-dimethoxy-N-[2-oxo-2-[(2S)-2-phenylpyrrolidin-1-yl]ethyl]benzamide
CID 41264677

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide?
The IUPAC name of 3,5-dimethoxy-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide (CID 3808385) is 3,5-dimethoxy-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide?
The canonical SMILES for 3,5-dimethoxy-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide is COc1cc(OC)cc(C(=O)NC(=S)N2CCCCC2c2cccnc2)c1.
What is the InChIKey of 3,5-dimethoxy-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide?
The InChIKey is LSNOHYQIJSBYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-25-16-10-15(11-17(12-16)26-2)19(24)22-20(27)23-9-4-3-7-18(23)14-6-5-8-21-13-14/h5-6,8,10-13,18H,3-4,7,9H2,1-2H3,(H,22,24,27).
What are the key properties of 3,5-dimethoxy-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide?
3,5-dimethoxy-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide has a molecular weight of 385.49 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide is sourced from PubChem (CID 3808385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).