N-(1,1-dioxothiolan-3-yl)-3-(4-formylpiperazin-1-yl)-N-methylpropanamide

C13H23N3O4S — CID 109017967

IUPACN-(1,1-dioxothiolan-3-yl)-3-(4-formylpiperazin-1-yl)-N-methylpropanamide
SMILESCN(C(=O)CCN1CCN(C=O)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H23N3O4S/c1-14(12-3-9-21(19,20)10-12)13(18)2-4-15-5-7-16(11-17)8-6-15/h11-12H,2-10H2,1H3
InChIKeyNRGJTTHHQBXWCR-UHFFFAOYSA-N
MW317.41 g/mol
LogP-1.20
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-3-(4-formylpiperazin-1-yl)-N-methylpropanamide

N-(1,1-dioxothiolan-3-yl)-3-(4-formylpiperazin-1-yl)-N-methylpropanamide (PubChem CID 109017967) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-(4-formylpiperazin-1-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-(4-formylpiperazin-1-yl)-N-methylpropanamide
PubChem CID109017967
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-(4-formylpiperazin-1-yl)-N-methylpropanamide
SMILESCN(C(=O)CCN1CCN(C=O)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H23N3O4S/c1-14(12-3-9-21(19,20)10-12)13(18)2-4-15-5-7-16(11-17)8-6-15/h11-12H,2-10H2,1H3
InChIKeyNRGJTTHHQBXWCR-UHFFFAOYSA-N
XLogP-1.20
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 5-1.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(1,1-dioxothiolan-3-yl)-3-(4-formylpiperazin-1-yl)-N-methylpropanamide 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)-N-methyl-3-pyrrolidin-1-ylpropanamide
CID 110688152
N-(1,1-dioxothiolan-3-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylpropanamide
CID 109026593
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(4-methylpiperazin-1-yl)propanamide
CID 109017385
3-(2,5-dimethylpyrrol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 110688958
N-(1,1-dioxothiolan-3-yl)-4-(4-formylpiperazine-1-carbonyl)-N-methylcyclohexane-1-carboxamide
CID 109147609
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-methylpyrrolidin-2-yl)acetamide
CID 110852974
2-(3,5-dimethylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 63874286
3-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid
CID 43238044
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-pyrrolidin-1-ylethyl)urea
CID 71893997
N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbutanamide
CID 3450541
N-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutanamide
CID 110755793

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-(4-formylpiperazin-1-yl)-N-methylpropanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-(4-formylpiperazin-1-yl)-N-methylpropanamide (CID 109017967) is N-(1,1-dioxothiolan-3-yl)-3-(4-formylpiperazin-1-yl)-N-methylpropanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-(4-formylpiperazin-1-yl)-N-methylpropanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-(4-formylpiperazin-1-yl)-N-methylpropanamide is CN(C(=O)CCN1CCN(C=O)CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-(4-formylpiperazin-1-yl)-N-methylpropanamide?
The InChIKey is NRGJTTHHQBXWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-14(12-3-9-21(19,20)10-12)13(18)2-4-15-5-7-16(11-17)8-6-15/h11-12H,2-10H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-(4-formylpiperazin-1-yl)-N-methylpropanamide?
N-(1,1-dioxothiolan-3-yl)-3-(4-formylpiperazin-1-yl)-N-methylpropanamide has a molecular weight of 317.41 g/mol, XLogP of -1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-(4-formylpiperazin-1-yl)-N-methylpropanamide is sourced from PubChem (CID 109017967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).