3,4-dimethoxy-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide

C20H23N3O3S — CID 4221681

IUPAC3,4-dimethoxy-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide
SMILESCOc1ccc(C(=O)NC(=S)N2CCCCC2c2cccnc2)cc1OC
InChIInChI=1S/C20H23N3O3S/c1-25-17-9-8-14(12-18(17)26-2)19(24)22-20(27)23-11-4-3-7-16(23)15-6-5-10-21-13-15/h5-6,8-10,12-13,16H,3-4,7,11H2,1-2H3,(H,22,24,27)
InChIKeyNBSGYTDQQVCASP-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.34
Rot. Bonds4

About 3,4-dimethoxy-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide

3,4-dimethoxy-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide (PubChem CID 4221681) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 3,4-dimethoxy-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide
PubChem CID4221681
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name3,4-dimethoxy-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide
SMILESCOc1ccc(C(=O)NC(=S)N2CCCCC2c2cccnc2)cc1OC
InChIInChI=1S/C20H23N3O3S/c1-25-17-9-8-14(12-18(17)26-2)19(24)22-20(27)23-11-4-3-7-16(23)15-6-5-10-21-13-15/h5-6,8-10,12-13,16H,3-4,7,11H2,1-2H3,(H,22,24,27)
InChIKeyNBSGYTDQQVCASP-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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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide?
The IUPAC name of 3,4-dimethoxy-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide (CID 4221681) is 3,4-dimethoxy-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide?
The canonical SMILES for 3,4-dimethoxy-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide is COc1ccc(C(=O)NC(=S)N2CCCCC2c2cccnc2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide?
The InChIKey is NBSGYTDQQVCASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-25-17-9-8-14(12-18(17)26-2)19(24)22-20(27)23-11-4-3-7-16(23)15-6-5-10-21-13-15/h5-6,8-10,12-13,16H,3-4,7,11H2,1-2H3,(H,22,24,27).
What are the key properties of 3,4-dimethoxy-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide?
3,4-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 3,4-dimethoxy-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide is sourced from PubChem (CID 4221681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).