5-cyano-N-[(2-methylthiolan-2-yl)methyl]pyridine-2-carboxamide

C13H15N3OS — CID 80528714

IUPAC5-cyano-N-[(2-methylthiolan-2-yl)methyl]pyridine-2-carboxamide
SMILESCC1(CNC(=O)c2ccc(C#N)cn2)CCCS1
InChIInChI=1S/C13H15N3OS/c1-13(5-2-6-18-13)9-16-12(17)11-4-3-10(7-14)8-15-11/h3-4,8H,2,5-6,9H2,1H3,(H,16,17)
InChIKeyCOIQGHVHSLAIQZ-UHFFFAOYSA-N
MW261.35 g/mol
LogP1.97
Rot. Bonds3

About 5-cyano-N-[(2-methylthiolan-2-yl)methyl]pyridine-2-carboxamide

5-cyano-N-[(2-methylthiolan-2-yl)methyl]pyridine-2-carboxamide (PubChem CID 80528714) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 5-cyano-N-[(2-methylthiolan-2-yl)methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[(2-methylthiolan-2-yl)methyl]pyridine-2-carboxamide
PubChem CID80528714
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name5-cyano-N-[(2-methylthiolan-2-yl)methyl]pyridine-2-carboxamide
SMILESCC1(CNC(=O)c2ccc(C#N)cn2)CCCS1
InChIInChI=1S/C13H15N3OS/c1-13(5-2-6-18-13)9-16-12(17)11-4-3-10(7-14)8-15-11/h3-4,8H,2,5-6,9H2,1H3,(H,16,17)
InChIKeyCOIQGHVHSLAIQZ-UHFFFAOYSA-N
XLogP1.97
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyano-N-[(1-methylcyclohexyl)methyl]pyridine-2-carboxamide
CID 103753315
5-cyano-N-[(1-propan-2-ylcyclopropyl)methyl]pyridine-2-carboxamide
CID 103742429
5-[(Z)-N'-hydroxycarbamimidoyl]-N-[(2-methylthiolan-2-yl)methyl]pyridine-2-carboxamide
CID 80743660
5-cyano-N-[(1-methoxycyclobutyl)methyl]pyridine-2-carboxamide
CID 113362666
5-cyano-N-[(1-propylcyclopropyl)methyl]pyridine-2-carboxamide
CID 103762122
5-cyano-N-prop-2-ynylpyridine-2-carboxamide
CID 63717306
6-amino-N-[(2-methylthiolan-2-yl)methyl]pyrazine-2-carboxamide
CID 114036016
6-bromo-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide
CID 80528541
N-but-2-ynyl-5-cyanopyridine-2-carboxamide
CID 115866853
2-chloro-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide
CID 80528718
5-cyano-N-(cyclopentylmethyl)pyridine-2-carboxamide
CID 63718941
5-cyano-N-[2-(dimethylamino)-2-oxoethyl]pyridine-2-carboxamide
CID 63719308

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[(2-methylthiolan-2-yl)methyl]pyridine-2-carboxamide?
The IUPAC name of 5-cyano-N-[(2-methylthiolan-2-yl)methyl]pyridine-2-carboxamide (CID 80528714) is 5-cyano-N-[(2-methylthiolan-2-yl)methyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[(2-methylthiolan-2-yl)methyl]pyridine-2-carboxamide?
The canonical SMILES for 5-cyano-N-[(2-methylthiolan-2-yl)methyl]pyridine-2-carboxamide is CC1(CNC(=O)c2ccc(C#N)cn2)CCCS1.
What is the InChIKey of 5-cyano-N-[(2-methylthiolan-2-yl)methyl]pyridine-2-carboxamide?
The InChIKey is COIQGHVHSLAIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-13(5-2-6-18-13)9-16-12(17)11-4-3-10(7-14)8-15-11/h3-4,8H,2,5-6,9H2,1H3,(H,16,17).
What are the key properties of 5-cyano-N-[(2-methylthiolan-2-yl)methyl]pyridine-2-carboxamide?
5-cyano-N-[(2-methylthiolan-2-yl)methyl]pyridine-2-carboxamide has a molecular weight of 261.35 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[(2-methylthiolan-2-yl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 80528714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).