N'-(1,1-dioxothiolan-3-yl)-N-(pyridin-4-ylmethyl)oxamide

C12H15N3O4S — CID 108518237

IUPACN'-(1,1-dioxothiolan-3-yl)-N-(pyridin-4-ylmethyl)oxamide
SMILESO=C(NCc1ccncc1)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H15N3O4S/c16-11(14-7-9-1-4-13-5-2-9)12(17)15-10-3-6-20(18,19)8-10/h1-2,4-5,10H,3,6-8H2,(H,14,16)(H,15,17)
InChIKeyHPRDUPYNIOURTH-UHFFFAOYSA-N
MW297.34 g/mol
LogP-1.00
Rot. Bonds3

About N'-(1,1-dioxothiolan-3-yl)-N-(pyridin-4-ylmethyl)oxamide

N'-(1,1-dioxothiolan-3-yl)-N-(pyridin-4-ylmethyl)oxamide (PubChem CID 108518237) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is N'-(1,1-dioxothiolan-3-yl)-N-(pyridin-4-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-(1,1-dioxothiolan-3-yl)-N-(pyridin-4-ylmethyl)oxamide
PubChem CID108518237
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC NameN'-(1,1-dioxothiolan-3-yl)-N-(pyridin-4-ylmethyl)oxamide
SMILESO=C(NCc1ccncc1)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H15N3O4S/c16-11(14-7-9-1-4-13-5-2-9)12(17)15-10-3-6-20(18,19)8-10/h1-2,4-5,10H,3,6-8H2,(H,14,16)(H,15,17)
InChIKeyHPRDUPYNIOURTH-UHFFFAOYSA-N
XLogP-1.00
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-3-(pyridin-4-ylmethylamino)propanamide
CID 109023938
N-[[3-(aminomethyl)phenyl]methyl]-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108518961
N-(1,1-dioxothiolan-3-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide
CID 109259247
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
N-(1,1-dioxothiolan-3-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307464
6-[(1,1-dioxothiolan-3-yl)amino]-N-(pyridin-4-ylmethyl)pyridazine-3-carboxamide
CID 109121378
N'-(1,1-dioxothiolan-3-yl)-N-[2-(4-fluorophenyl)ethyl]oxamide
CID 108526868
N-cyclopropyl-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108526860
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
6-N-(1,1-dioxothiolan-3-yl)-2-N-[(4-fluorophenyl)methyl]pyridine-2,6-dicarboxamide
CID 109097820
4-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]benzoic acid
CID 7121620
1-[(4-chloro-3-methylphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea
CID 75521780

Frequently Asked Questions

What is the IUPAC name of N'-(1,1-dioxothiolan-3-yl)-N-(pyridin-4-ylmethyl)oxamide?
The IUPAC name of N'-(1,1-dioxothiolan-3-yl)-N-(pyridin-4-ylmethyl)oxamide (CID 108518237) is N'-(1,1-dioxothiolan-3-yl)-N-(pyridin-4-ylmethyl)oxamide.
What is the SMILES notation for N'-(1,1-dioxothiolan-3-yl)-N-(pyridin-4-ylmethyl)oxamide?
The canonical SMILES for N'-(1,1-dioxothiolan-3-yl)-N-(pyridin-4-ylmethyl)oxamide is O=C(NCc1ccncc1)C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of N'-(1,1-dioxothiolan-3-yl)-N-(pyridin-4-ylmethyl)oxamide?
The InChIKey is HPRDUPYNIOURTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c16-11(14-7-9-1-4-13-5-2-9)12(17)15-10-3-6-20(18,19)8-10/h1-2,4-5,10H,3,6-8H2,(H,14,16)(H,15,17).
What are the key properties of N'-(1,1-dioxothiolan-3-yl)-N-(pyridin-4-ylmethyl)oxamide?
N'-(1,1-dioxothiolan-3-yl)-N-(pyridin-4-ylmethyl)oxamide has a molecular weight of 297.34 g/mol, XLogP of -1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,1-dioxothiolan-3-yl)-N-(pyridin-4-ylmethyl)oxamide is sourced from PubChem (CID 108518237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).