2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide

C12H17N3O3S — CID 110853810

IUPAC2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide
SMILESCCN(C(=O)c1ccnc(N)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H17N3O3S/c1-2-15(10-4-6-19(17,18)8-10)12(16)9-3-5-14-11(13)7-9/h3,5,7,10H,2,4,6,8H2,1H3,(H2,13,14)
InChIKeyNINFYCMJDHSFQI-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.31
Rot. Bonds3

About 2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide

2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide (PubChem CID 110853810) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide
PubChem CID110853810
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide
SMILESCCN(C(=O)c1ccnc(N)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H17N3O3S/c1-2-15(10-4-6-19(17,18)8-10)12(16)9-3-5-14-11(13)7-9/h3,5,7,10H,2,4,6,8H2,1H3,(H2,13,14)
InChIKeyNINFYCMJDHSFQI-UHFFFAOYSA-N
XLogP0.31
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[butyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide
CID 109174101
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(2-methylpropyl)pyridine-2,4-dicarboxamide
CID 109079803
3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzamide
CID 61112481
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(3-methoxypropylamino)pyridine-4-carboxamide
CID 109167188
2-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyridine-2,4-dicarboxamide
CID 109084037
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylnaphthalene-2-carboxamide
CID 9245593
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3-dihydro-1H-indole-5-carboxamide
CID 60939133
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 18573581
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide
CID 7259739
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(morpholine-4-carbonyl)pyridine-2-carboxamide
CID 109082837
3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 43346859
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methoxybenzamide
CID 18155646

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide?
The IUPAC name of 2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide (CID 110853810) is 2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide.
What is the SMILES notation for 2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide?
The canonical SMILES for 2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide is CCN(C(=O)c1ccnc(N)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide?
The InChIKey is NINFYCMJDHSFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-2-15(10-4-6-19(17,18)8-10)12(16)9-3-5-14-11(13)7-9/h3,5,7,10H,2,4,6,8H2,1H3,(H2,13,14).
What are the key properties of 2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide?
2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide has a molecular weight of 283.35 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide is sourced from PubChem (CID 110853810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).