N-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(pyridin-3-ylmethyl)propanediamide

C16H23N3O4S — CID 108963500

IUPACN-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(pyridin-3-ylmethyl)propanediamide
SMILESCN(C(=O)C(C)(C)C(=O)NCc1cccnc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H23N3O4S/c1-16(2,14(20)18-10-12-5-4-7-17-9-12)15(21)19(3)13-6-8-24(22,23)11-13/h4-5,7,9,13H,6,8,10-11H2,1-3H3,(H,18,20)
InChIKeyJXECTBUPCGNJQZ-UHFFFAOYSA-N
MW353.44 g/mol
LogP0.37
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(pyridin-3-ylmethyl)propanediamide

N-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(pyridin-3-ylmethyl)propanediamide (PubChem CID 108963500) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(pyridin-3-ylmethyl)propanediamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(pyridin-3-ylmethyl)propanediamide
PubChem CID108963500
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(pyridin-3-ylmethyl)propanediamide
SMILESCN(C(=O)C(C)(C)C(=O)NCc1cccnc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H23N3O4S/c1-16(2,14(20)18-10-12-5-4-7-17-9-12)15(21)19(3)13-6-8-24(22,23)11-13/h4-5,7,9,13H,6,8,10-11H2,1-3H3,(H,18,20)
InChIKeyJXECTBUPCGNJQZ-UHFFFAOYSA-N
XLogP0.37
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(pyridin-3-ylmethyl)propanediamide 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-2-(pyridin-3-ylmethylamino)acetamide
CID 108999351
N-(1,1-dioxothiolan-3-yl)-N-methyl-6-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 109157844
6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
CID 109371091
N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
CID 108964754
2-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-5-carboxamide
CID 109255397
4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 112873377
N-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(4-methylphenyl)propanediamide
CID 108964735
N-(2-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
CID 108964758
N-(1,1-dioxothiolan-3-yl)-N-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 113184000
N-[4-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
CID 108964784
2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 125180022
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethyl-3-oxopropanoic acid
CID 82821840

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(pyridin-3-ylmethyl)propanediamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(pyridin-3-ylmethyl)propanediamide (CID 108963500) is N-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(pyridin-3-ylmethyl)propanediamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(pyridin-3-ylmethyl)propanediamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(pyridin-3-ylmethyl)propanediamide is CN(C(=O)C(C)(C)C(=O)NCc1cccnc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(pyridin-3-ylmethyl)propanediamide?
The InChIKey is JXECTBUPCGNJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-16(2,14(20)18-10-12-5-4-7-17-9-12)15(21)19(3)13-6-8-24(22,23)11-13/h4-5,7,9,13H,6,8,10-11H2,1-3H3,(H,18,20).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(pyridin-3-ylmethyl)propanediamide?
N-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(pyridin-3-ylmethyl)propanediamide has a molecular weight of 353.44 g/mol, XLogP of 0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(pyridin-3-ylmethyl)propanediamide is sourced from PubChem (CID 108963500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).