3-(3-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]benzamide

C21H29N3O3S — CID 145429286

IUPAC3-(3-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]benzamide
SMILESCC1C=CCN(C(=O)c2cccc(C(=O)NCCCN3CCS(=O)CC3)c2)C1
InChIInChI=1S/C21H29N3O3S/c1-17-5-3-10-24(16-17)21(26)19-7-2-6-18(15-19)20(25)22-8-4-9-23-11-13-28(27)14-12-23/h2-3,5-7,15,17H,4,8-14,16H2,1H3,(H,22,25)
InChIKeyYFXGVAPIBNLFNN-UHFFFAOYSA-N
MW403.55 g/mol
LogP1.52
Rot. Bonds6

About 3-(3-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]benzamide

3-(3-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]benzamide (PubChem CID 145429286) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 3-(3-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]benzamide.

Molecular Properties

Compound Name3-(3-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]benzamide
PubChem CID145429286
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name3-(3-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]benzamide
SMILESCC1C=CCN(C(=O)c2cccc(C(=O)NCCCN3CCS(=O)CC3)c2)C1
InChIInChI=1S/C21H29N3O3S/c1-17-5-3-10-24(16-17)21(26)19-7-2-6-18(15-19)20(25)22-8-4-9-23-11-13-28(27)14-12-23/h2-3,5-7,15,17H,4,8-14,16H2,1H3,(H,22,25)
InChIKeyYFXGVAPIBNLFNN-UHFFFAOYSA-N
XLogP1.52
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]benzamide?
The IUPAC name of 3-(3-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]benzamide (CID 145429286) is 3-(3-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]benzamide.
What is the SMILES notation for 3-(3-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]benzamide?
The canonical SMILES for 3-(3-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]benzamide is CC1C=CCN(C(=O)c2cccc(C(=O)NCCCN3CCS(=O)CC3)c2)C1.
What is the InChIKey of 3-(3-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]benzamide?
The InChIKey is YFXGVAPIBNLFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-17-5-3-10-24(16-17)21(26)19-7-2-6-18(15-19)20(25)22-8-4-9-23-11-13-28(27)14-12-23/h2-3,5-7,15,17H,4,8-14,16H2,1H3,(H,22,25).
What are the key properties of 3-(3-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]benzamide?
3-(3-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]benzamide has a molecular weight of 403.55 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-N-[3-(1-oxo-1,4-thiazinan-4-yl)propyl]benzamide is sourced from PubChem (CID 145429286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).