2-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)acetamide

C12H16N2O3S — CID 86907941

IUPAC2-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(CC1CCS(=O)(=O)C1)NCc1ccccn1
InChIInChI=1S/C12H16N2O3S/c15-12(7-10-4-6-18(16,17)9-10)14-8-11-3-1-2-5-13-11/h1-3,5,10H,4,6-9H2,(H,14,15)
InChIKeyWYDCMMKOSMGKBU-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.52
Rot. Bonds4

About 2-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)acetamide

2-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 86907941) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)acetamide
PubChem CID86907941
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(CC1CCS(=O)(=O)C1)NCc1ccccn1
InChIInChI=1S/C12H16N2O3S/c15-12(7-10-4-6-18(16,17)9-10)14-8-11-3-1-2-5-13-11/h1-3,5,10H,4,6-9H2,(H,14,15)
InChIKeyWYDCMMKOSMGKBU-UHFFFAOYSA-N
XLogP0.52
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 80519850
N-[(1,1-dioxothiolan-3-yl)methyl]-2-pyridin-2-ylethanamine
CID 54914636
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 9184586
N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-(pyridin-2-ylmethyl)propanediamide
CID 108947458
2-(1,1-dioxothiolan-3-yl)-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide
CID 55688953
N-[[2-[benzyl(methyl)amino]-3-pyridinyl]methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 42147194
4-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 113108379
N-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)acetamide
CID 60741009
4-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 42362615
5-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(pyridin-2-ylmethyl)pyrazine-2-carboxamide
CID 109282934
2-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)acetamide
CID 96543729
N-[[4-(dimethylamino)phenyl]methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9305719

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)acetamide (CID 86907941) is 2-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)acetamide is O=C(CC1CCS(=O)(=O)C1)NCc1ccccn1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is WYDCMMKOSMGKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c15-12(7-10-4-6-18(16,17)9-10)14-8-11-3-1-2-5-13-11/h1-3,5,10H,4,6-9H2,(H,14,15).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)acetamide?
2-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 268.34 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 86907941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).