2-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-4-carboxamide

C12H17N3O3S — CID 114326143

IUPAC2-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-4-carboxamide
SMILESNCc1cc(C(=O)NCC2CCS(=O)(=O)C2)ccn1
InChIInChI=1S/C12H17N3O3S/c13-6-11-5-10(1-3-14-11)12(16)15-7-9-2-4-19(17,18)8-9/h1,3,5,9H,2,4,6-8,13H2,(H,15,16)
InChIKeyZRGVSDCGFCJUOV-UHFFFAOYSA-N
MW283.35 g/mol
LogP-0.30
Rot. Bonds4

About 2-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-4-carboxamide

2-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-4-carboxamide (PubChem CID 114326143) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-4-carboxamide
PubChem CID114326143
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name2-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-4-carboxamide
SMILESNCc1cc(C(=O)NCC2CCS(=O)(=O)C2)ccn1
InChIInChI=1S/C12H17N3O3S/c13-6-11-5-10(1-3-14-11)12(16)15-7-9-2-4-19(17,18)8-9/h1,3,5,9H,2,4,6-8,13H2,(H,15,16)
InChIKeyZRGVSDCGFCJUOV-UHFFFAOYSA-N
XLogP-0.30
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylmethoxypyridine-4-carboxamide
CID 60566835
N-[(1,1-dioxothiolan-3-yl)methyl]-3-hydroxybenzamide
CID 62131621
N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3-carboxamide
CID 47156864
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 47156867
2-(aminomethyl)-N-[(2-methylcyclopentyl)methyl]pyridine-4-carboxamide
CID 107418474
2-[4-(aminomethyl)phenyl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide
CID 63590687
6-(dimethylamino)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyridine-3-carboxamide
CID 94093510
N-(2-aminoethyl)-2-(aminomethyl)pyridine-4-carboxamide
CID 114326296
2-(aminomethyl)-N-(2-cyclopropyl-2-hydroxyethyl)pyridine-4-carboxamide
CID 114326553
2-(aminomethyl)-N-[2-(cyclopropylamino)-2-oxoethyl]pyridine-4-carboxamide
CID 113277733
2-(aminomethyl)-N-[(1-hydroxycyclopentyl)methyl]pyridine-4-carboxamide
CID 114326678
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-4-nitrobenzamide
CID 82775963

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-4-carboxamide?
The IUPAC name of 2-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-4-carboxamide (CID 114326143) is 2-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-4-carboxamide is NCc1cc(C(=O)NCC2CCS(=O)(=O)C2)ccn1.
What is the InChIKey of 2-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-4-carboxamide?
The InChIKey is ZRGVSDCGFCJUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c13-6-11-5-10(1-3-14-11)12(16)15-7-9-2-4-19(17,18)8-9/h1,3,5,9H,2,4,6-8,13H2,(H,15,16).
What are the key properties of 2-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-4-carboxamide?
2-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-4-carboxamide has a molecular weight of 283.35 g/mol, XLogP of -0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 114326143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).