6-cyclobutyl-2-(2-methyl-1,4-oxazepan-4-yl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide

C23H29N3O2S — CID 176694190

IUPAC6-cyclobutyl-2-(2-methyl-1,4-oxazepan-4-yl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide
SMILESCSc1cccc(NC(=O)c2ccc(C3CCC3)nc2N2CCCOC(C)C2)c1
InChIInChI=1S/C23H29N3O2S/c1-16-15-26(12-5-13-28-16)22-20(10-11-21(25-22)17-6-3-7-17)23(27)24-18-8-4-9-19(14-18)29-2/h4,8-11,14,16-17H,3,5-7,12-13,15H2,1-2H3,(H,24,27)
InChIKeyBJDHBCHWYLOAII-UHFFFAOYSA-N
MW411.57 g/mol
LogP4.94
Rot. Bonds5

About 6-cyclobutyl-2-(2-methyl-1,4-oxazepan-4-yl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide

6-cyclobutyl-2-(2-methyl-1,4-oxazepan-4-yl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide (PubChem CID 176694190) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is 6-cyclobutyl-2-(2-methyl-1,4-oxazepan-4-yl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-cyclobutyl-2-(2-methyl-1,4-oxazepan-4-yl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide
PubChem CID176694190
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name6-cyclobutyl-2-(2-methyl-1,4-oxazepan-4-yl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide
SMILESCSc1cccc(NC(=O)c2ccc(C3CCC3)nc2N2CCCOC(C)C2)c1
InChIInChI=1S/C23H29N3O2S/c1-16-15-26(12-5-13-28-16)22-20(10-11-21(25-22)17-6-3-7-17)23(27)24-18-8-4-9-19(14-18)29-2/h4,8-11,14,16-17H,3,5-7,12-13,15H2,1-2H3,(H,24,27)
InChIKeyBJDHBCHWYLOAII-UHFFFAOYSA-N
XLogP4.94
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-cyclobutyl-2-(2-methyl-1,4-oxazepan-4-yl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide?
The IUPAC name of 6-cyclobutyl-2-(2-methyl-1,4-oxazepan-4-yl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide (CID 176694190) is 6-cyclobutyl-2-(2-methyl-1,4-oxazepan-4-yl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-cyclobutyl-2-(2-methyl-1,4-oxazepan-4-yl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide?
The canonical SMILES for 6-cyclobutyl-2-(2-methyl-1,4-oxazepan-4-yl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide is CSc1cccc(NC(=O)c2ccc(C3CCC3)nc2N2CCCOC(C)C2)c1.
What is the InChIKey of 6-cyclobutyl-2-(2-methyl-1,4-oxazepan-4-yl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide?
The InChIKey is BJDHBCHWYLOAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-16-15-26(12-5-13-28-16)22-20(10-11-21(25-22)17-6-3-7-17)23(27)24-18-8-4-9-19(14-18)29-2/h4,8-11,14,16-17H,3,5-7,12-13,15H2,1-2H3,(H,24,27).
What are the key properties of 6-cyclobutyl-2-(2-methyl-1,4-oxazepan-4-yl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide?
6-cyclobutyl-2-(2-methyl-1,4-oxazepan-4-yl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide has a molecular weight of 411.57 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclobutyl-2-(2-methyl-1,4-oxazepan-4-yl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 176694190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).