2-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyridine-2,4-dicarboxamide

C18H28N4O4S — CID 109084037

IUPAC2-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyridine-2,4-dicarboxamide
SMILESCCN(C(=O)c1ccnc(C(=O)NCCCN(C)C)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H28N4O4S/c1-4-22(15-7-11-27(25,26)13-15)18(24)14-6-9-19-16(12-14)17(23)20-8-5-10-21(2)3/h6,9,12,15H,4-5,7-8,10-11,13H2,1-3H3,(H,20,23)
InChIKeyBZPUXZWEJZMCFJ-UHFFFAOYSA-N
MW396.51 g/mol
LogP0.41
Rot. Bonds8

About 2-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyridine-2,4-dicarboxamide

2-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyridine-2,4-dicarboxamide (PubChem CID 109084037) has the molecular formula C18H28N4O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is 2-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyridine-2,4-dicarboxamide.

Molecular Properties

Compound Name2-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyridine-2,4-dicarboxamide
PubChem CID109084037
Molecular FormulaC18H28N4O4S
Molecular Weight396.51 g/mol
Exact Mass396.18
IUPAC Name2-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyridine-2,4-dicarboxamide
SMILESCCN(C(=O)c1ccnc(C(=O)NCCCN(C)C)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H28N4O4S/c1-4-22(15-7-11-27(25,26)13-15)18(24)14-6-9-19-16(12-14)17(23)20-8-5-10-21(2)3/h6,9,12,15H,4-5,7-8,10-11,13H2,1-3H3,(H,20,23)
InChIKeyBZPUXZWEJZMCFJ-UHFFFAOYSA-N
XLogP0.41
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-(2-methylpropyl)pyridine-2,4-dicarboxamide
CID 109079803
2-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)pyridine-2,4-dicarboxamide
CID 109084031
2-[butyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide
CID 109174101
2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide
CID 110853810
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(3-methoxypropylamino)pyridine-4-carboxamide
CID 109167188
4-N-[3-(dimethylamino)propyl]-2-N-pentylpyridine-2,4-dicarboxamide
CID 109083911
2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-(5-methyl-1,2-oxazol-3-yl)pyridine-2,4-dicarboxamide
CID 109088653
N-[3-(dimethylamino)propyl]-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carboxamide
CID 109154402
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(morpholine-4-carbonyl)pyridine-2-carboxamide
CID 109082837
6-[2-(dimethylamino)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridazine-3-carboxamide
CID 109115190
4-N-(1,1-dioxothiolan-3-yl)-2-N-propylpyridine-2,4-dicarboxamide
CID 109077860
4-N-[3-(dimethylamino)propyl]-2-N-propan-2-ylpyridine-2,4-dicarboxamide
CID 109078222

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyridine-2,4-dicarboxamide?
The IUPAC name of 2-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyridine-2,4-dicarboxamide (CID 109084037) is 2-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyridine-2,4-dicarboxamide.
What is the SMILES notation for 2-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyridine-2,4-dicarboxamide?
The canonical SMILES for 2-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyridine-2,4-dicarboxamide is CCN(C(=O)c1ccnc(C(=O)NCCCN(C)C)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyridine-2,4-dicarboxamide?
The InChIKey is BZPUXZWEJZMCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4S/c1-4-22(15-7-11-27(25,26)13-15)18(24)14-6-9-19-16(12-14)17(23)20-8-5-10-21(2)3/h6,9,12,15H,4-5,7-8,10-11,13H2,1-3H3,(H,20,23).
What are the key properties of 2-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyridine-2,4-dicarboxamide?
2-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyridine-2,4-dicarboxamide has a molecular weight of 396.51 g/mol, XLogP of 0.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyridine-2,4-dicarboxamide is sourced from PubChem (CID 109084037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).