2-[acetyl(pyridin-4-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

C16H23N3O4S — CID 113163805

IUPAC2-[acetyl(pyridin-4-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CN(Cc1ccncc1)C(C)=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H23N3O4S/c1-3-19(15-6-9-24(22,23)12-15)16(21)11-18(13(2)20)10-14-4-7-17-8-5-14/h4-5,7-8,15H,3,6,9-12H2,1-2H3
InChIKeyAXYKAVJDXXOLPH-UHFFFAOYSA-N
MW353.44 g/mol
LogP0.47
Rot. Bonds6

About 2-[acetyl(pyridin-4-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

2-[acetyl(pyridin-4-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (PubChem CID 113163805) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is 2-[acetyl(pyridin-4-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-[acetyl(pyridin-4-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
PubChem CID113163805
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name2-[acetyl(pyridin-4-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CN(Cc1ccncc1)C(C)=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H23N3O4S/c1-3-19(15-6-9-24(22,23)12-15)16(21)11-18(13(2)20)10-14-4-7-17-8-5-14/h4-5,7-8,15H,3,6,9-12H2,1-2H3
InChIKeyAXYKAVJDXXOLPH-UHFFFAOYSA-N
XLogP0.47
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-3-(1,1-dioxothiolan-3-yl)-1,3-diethylurea
CID 108988980
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methylpropanediamide
CID 108946063
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-methyl-N-(2-pyridin-4-ylethyl)propanamide
CID 113121619
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[ethyl(methyl)amino]acetamide
CID 60516837
2-(N-acetyl-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 113167317
2-[cyclopropyl(thiophen-2-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 134001295
2-[(2-bromophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 26011510
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide
CID 109259257
3-[acetyl-[(2-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 113118428
N-(1,1-dioxothiolan-3-yl)-2-(dipropylamino)-N-ethylacetamide
CID 109003505
2-(N-benzyl-3-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 42921575
2-[butyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 109003501

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(pyridin-4-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The IUPAC name of 2-[acetyl(pyridin-4-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (CID 113163805) is 2-[acetyl(pyridin-4-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.
What is the SMILES notation for 2-[acetyl(pyridin-4-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The canonical SMILES for 2-[acetyl(pyridin-4-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is CCN(C(=O)CN(Cc1ccncc1)C(C)=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[acetyl(pyridin-4-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The InChIKey is AXYKAVJDXXOLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-3-19(15-6-9-24(22,23)12-15)16(21)11-18(13(2)20)10-14-4-7-17-8-5-14/h4-5,7-8,15H,3,6,9-12H2,1-2H3.
What are the key properties of 2-[acetyl(pyridin-4-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
2-[acetyl(pyridin-4-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide has a molecular weight of 353.44 g/mol, XLogP of 0.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(pyridin-4-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is sourced from PubChem (CID 113163805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).