N-[(4-hydroxythian-4-yl)methyl]-2-methylpyridine-3-carboxamide

C13H18N2O2S — CID 111484670

IUPACN-[(4-hydroxythian-4-yl)methyl]-2-methylpyridine-3-carboxamide
SMILESCc1ncccc1C(=O)NCC1(O)CCSCC1
InChIInChI=1S/C13H18N2O2S/c1-10-11(3-2-6-14-10)12(16)15-9-13(17)4-7-18-8-5-13/h2-3,6,17H,4-5,7-9H2,1H3,(H,15,16)
InChIKeyMPUXEOJNOQQDFD-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.38
Rot. Bonds3

About N-[(4-hydroxythian-4-yl)methyl]-2-methylpyridine-3-carboxamide

N-[(4-hydroxythian-4-yl)methyl]-2-methylpyridine-3-carboxamide (PubChem CID 111484670) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is N-[(4-hydroxythian-4-yl)methyl]-2-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-hydroxythian-4-yl)methyl]-2-methylpyridine-3-carboxamide
PubChem CID111484670
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC NameN-[(4-hydroxythian-4-yl)methyl]-2-methylpyridine-3-carboxamide
SMILESCc1ncccc1C(=O)NCC1(O)CCSCC1
InChIInChI=1S/C13H18N2O2S/c1-10-11(3-2-6-14-10)12(16)15-9-13(17)4-7-18-8-5-13/h2-3,6,17H,4-5,7-9H2,1H3,(H,15,16)
InChIKeyMPUXEOJNOQQDFD-UHFFFAOYSA-N
XLogP1.38
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(4-hydroxythian-4-yl)methyl]-2-methylpyridine-3-carboxamide 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 N-[(4-hydroxythian-4-yl)methyl]-2-methylpyridine-3-carboxamide?
The IUPAC name of N-[(4-hydroxythian-4-yl)methyl]-2-methylpyridine-3-carboxamide (CID 111484670) is N-[(4-hydroxythian-4-yl)methyl]-2-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[(4-hydroxythian-4-yl)methyl]-2-methylpyridine-3-carboxamide?
The canonical SMILES for N-[(4-hydroxythian-4-yl)methyl]-2-methylpyridine-3-carboxamide is Cc1ncccc1C(=O)NCC1(O)CCSCC1.
What is the InChIKey of N-[(4-hydroxythian-4-yl)methyl]-2-methylpyridine-3-carboxamide?
The InChIKey is MPUXEOJNOQQDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-10-11(3-2-6-14-10)12(16)15-9-13(17)4-7-18-8-5-13/h2-3,6,17H,4-5,7-9H2,1H3,(H,15,16).
What are the key properties of N-[(4-hydroxythian-4-yl)methyl]-2-methylpyridine-3-carboxamide?
N-[(4-hydroxythian-4-yl)methyl]-2-methylpyridine-3-carboxamide has a molecular weight of 266.37 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxythian-4-yl)methyl]-2-methylpyridine-3-carboxamide is sourced from PubChem (CID 111484670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).