N-(1,1-dioxothiolan-3-yl)-3-(pyridin-4-ylmethylamino)propanamide

C13H19N3O3S — CID 109023938

IUPACN-(1,1-dioxothiolan-3-yl)-3-(pyridin-4-ylmethylamino)propanamide
SMILESO=C(CCNCc1ccncc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H19N3O3S/c17-13(16-12-4-8-20(18,19)10-12)3-7-15-9-11-1-5-14-6-2-11/h1-2,5-6,12,15H,3-4,7-10H2,(H,16,17)
InChIKeyCITJTTYFAGEMBR-UHFFFAOYSA-N
MW297.38 g/mol
LogP-0.14
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-3-(pyridin-4-ylmethylamino)propanamide

N-(1,1-dioxothiolan-3-yl)-3-(pyridin-4-ylmethylamino)propanamide (PubChem CID 109023938) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-(pyridin-4-ylmethylamino)propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-(pyridin-4-ylmethylamino)propanamide
PubChem CID109023938
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-(pyridin-4-ylmethylamino)propanamide
SMILESO=C(CCNCc1ccncc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H19N3O3S/c17-13(16-12-4-8-20(18,19)10-12)3-7-15-9-11-1-5-14-6-2-11/h1-2,5-6,12,15H,3-4,7-10H2,(H,16,17)
InChIKeyCITJTTYFAGEMBR-UHFFFAOYSA-N
XLogP-0.14
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(1,1-dioxothiolan-3-yl)-3-(pyridin-4-ylmethylamino)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,1-dioxothiolan-3-yl)-3-(pyridin-3-ylmethylamino)propanamide
CID 109023628
3-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109021800
N-(1,1-dioxothiolan-3-yl)-3-[(3-methylphenyl)methylamino]propanamide
CID 109019597
N'-(1,1-dioxothiolan-3-yl)-N-(pyridin-4-ylmethyl)oxamide
CID 108518237
N-(1,1-dioxothiolan-3-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide
CID 109259247
N-(1,1-dioxothiolan-3-yl)-3-(ethylamino)propanamide
CID 62831905
N-(1,1-dioxothiolan-3-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307464
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
N-(1,1-dioxothiolan-3-yl)-3-(1-phenylethylamino)propanamide
CID 109020241
3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109026297
N-[(3S)-1,1-dioxothiolan-3-yl]-3-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]propanamide
CID 51949005
N-[3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]furan-2-carboxamide
CID 51981184

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-(pyridin-4-ylmethylamino)propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-(pyridin-4-ylmethylamino)propanamide (CID 109023938) is N-(1,1-dioxothiolan-3-yl)-3-(pyridin-4-ylmethylamino)propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-(pyridin-4-ylmethylamino)propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-(pyridin-4-ylmethylamino)propanamide is O=C(CCNCc1ccncc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-(pyridin-4-ylmethylamino)propanamide?
The InChIKey is CITJTTYFAGEMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c17-13(16-12-4-8-20(18,19)10-12)3-7-15-9-11-1-5-14-6-2-11/h1-2,5-6,12,15H,3-4,7-10H2,(H,16,17).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-(pyridin-4-ylmethylamino)propanamide?
N-(1,1-dioxothiolan-3-yl)-3-(pyridin-4-ylmethylamino)propanamide has a molecular weight of 297.38 g/mol, XLogP of -0.14, 6 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)-3-(pyridin-4-ylmethylamino)propanamide is sourced from PubChem (CID 109023938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).