N-(1,1-dioxothiolan-3-yl)-2-(4-formylpiperazin-1-yl)pyridine-4-carboxamide

C15H20N4O4S — CID 109168928

IUPACN-(1,1-dioxothiolan-3-yl)-2-(4-formylpiperazin-1-yl)pyridine-4-carboxamide
SMILESO=CN1CCN(c2cc(C(=O)NC3CCS(=O)(=O)C3)ccn2)CC1
InChIInChI=1S/C15H20N4O4S/c20-11-18-4-6-19(7-5-18)14-9-12(1-3-16-14)15(21)17-13-2-8-24(22,23)10-13/h1,3,9,11,13H,2,4-8,10H2,(H,17,21)
InChIKeyWPDHVPAMWNZKND-UHFFFAOYSA-N
MW352.42 g/mol
LogP-0.72
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-2-(4-formylpiperazin-1-yl)pyridine-4-carboxamide

N-(1,1-dioxothiolan-3-yl)-2-(4-formylpiperazin-1-yl)pyridine-4-carboxamide (PubChem CID 109168928) has the molecular formula C15H20N4O4S and a molecular weight of 352.42 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-(4-formylpiperazin-1-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-(4-formylpiperazin-1-yl)pyridine-4-carboxamide
PubChem CID109168928
Molecular FormulaC15H20N4O4S
Molecular Weight352.42 g/mol
Exact Mass352.12
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-(4-formylpiperazin-1-yl)pyridine-4-carboxamide
SMILESO=CN1CCN(c2cc(C(=O)NC3CCS(=O)(=O)C3)ccn2)CC1
InChIInChI=1S/C15H20N4O4S/c20-11-18-4-6-19(7-5-18)14-9-12(1-3-16-14)15(21)17-13-2-8-24(22,23)10-13/h1,3,9,11,13H,2,4-8,10H2,(H,17,21)
InChIKeyWPDHVPAMWNZKND-UHFFFAOYSA-N
XLogP-0.72
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-(4-methylpiperidine-1-carbonyl)pyridine-4-carboxamide
CID 109081834
2-(4-methylpiperazin-1-yl)-N-pyrrolidin-3-ylpyridine-4-carboxamide
CID 119453711
N-(4-aminocyclohexyl)-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 119478490
N-[(4-chlorophenyl)methyl]-2-(4-formylpiperazin-1-yl)pyridine-4-carboxamide
CID 109168916
N-cyclopropyl-2-(4-formylpiperazine-1-carbonyl)pyridine-4-carboxamide
CID 109078421
N-(1,1-dioxothiolan-3-yl)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 91628610
4-N-(1,1-dioxothiolan-3-yl)-2-N-propylpyridine-2,4-dicarboxamide
CID 109077860
N-(4-tert-butylphenyl)-2-(4-formylpiperazin-1-yl)pyridine-4-carboxamide
CID 109168959
2-(4-methylpiperazin-1-yl)-N-piperidin-3-ylpyridine-4-carboxamide
CID 119428584
N-(1,1-dioxothiolan-3-yl)-4-(piperidine-1-carbonyl)pyridine-2-carboxamide
CID 109081063
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
N-cyclopentyl-2-(4-formylpiperazine-1-carbonyl)pyridine-4-carboxamide
CID 109080701

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(4-formylpiperazin-1-yl)pyridine-4-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(4-formylpiperazin-1-yl)pyridine-4-carboxamide (CID 109168928) is N-(1,1-dioxothiolan-3-yl)-2-(4-formylpiperazin-1-yl)pyridine-4-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-(4-formylpiperazin-1-yl)pyridine-4-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-(4-formylpiperazin-1-yl)pyridine-4-carboxamide is O=CN1CCN(c2cc(C(=O)NC3CCS(=O)(=O)C3)ccn2)CC1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-(4-formylpiperazin-1-yl)pyridine-4-carboxamide?
The InChIKey is WPDHVPAMWNZKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4S/c20-11-18-4-6-19(7-5-18)14-9-12(1-3-16-14)15(21)17-13-2-8-24(22,23)10-13/h1,3,9,11,13H,2,4-8,10H2,(H,17,21).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-(4-formylpiperazin-1-yl)pyridine-4-carboxamide?
N-(1,1-dioxothiolan-3-yl)-2-(4-formylpiperazin-1-yl)pyridine-4-carboxamide has a molecular weight of 352.42 g/mol, XLogP of -0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-(4-formylpiperazin-1-yl)pyridine-4-carboxamide is sourced from PubChem (CID 109168928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).