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

C15H21N3O4S — CID 108947458

IUPACN'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-(pyridin-2-ylmethyl)propanediamide
SMILESCCN(C(=O)CC(=O)NCc1ccccn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21N3O4S/c1-2-18(13-6-8-23(21,22)11-13)15(20)9-14(19)17-10-12-5-3-4-7-16-12/h3-5,7,13H,2,6,8-11H2,1H3,(H,17,19)
InChIKeyXNZOWMDRHRWIQK-UHFFFAOYSA-N
MW339.42 g/mol
LogP0.12
Rot. Bonds6

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

N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-(pyridin-2-ylmethyl)propanediamide (PubChem CID 108947458) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-(pyridin-2-ylmethyl)propanediamide.

Molecular Properties

Compound NameN'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-(pyridin-2-ylmethyl)propanediamide
PubChem CID108947458
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC NameN'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-(pyridin-2-ylmethyl)propanediamide
SMILESCCN(C(=O)CC(=O)NCc1ccccn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21N3O4S/c1-2-18(13-6-8-23(21,22)11-13)15(20)9-14(19)17-10-12-5-3-4-7-16-12/h3-5,7,13H,2,6,8-11H2,1H3,(H,17,19)
InChIKeyXNZOWMDRHRWIQK-UHFFFAOYSA-N
XLogP0.12
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108945230
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-pyridin-2-ylpropanamide
CID 110389197
N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-[(4-methylphenyl)methyl]propanediamide
CID 108945732
5-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(pyridin-2-ylmethyl)pyrazine-2-carboxamide
CID 109282934
N-[(3,4-dimethoxyphenyl)methyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108949884
2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methyl-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
CID 109329747
N-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950205
N-[2-(4-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108949775
N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-(2-propan-2-yloxyphenyl)propanediamide
CID 108950168
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(4-pyridin-2-yl-1,3-thiazol-2-yl)propanamide
CID 110648835
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methylpropanediamide
CID 108946063
2-(dimethylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-3-carboxamide
CID 110299246

Frequently Asked Questions

What is the IUPAC name of N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-(pyridin-2-ylmethyl)propanediamide?
The IUPAC name of N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-(pyridin-2-ylmethyl)propanediamide (CID 108947458) is N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-(pyridin-2-ylmethyl)propanediamide.
What is the SMILES notation for N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-(pyridin-2-ylmethyl)propanediamide?
The canonical SMILES for N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-(pyridin-2-ylmethyl)propanediamide is CCN(C(=O)CC(=O)NCc1ccccn1)C1CCS(=O)(=O)C1.
What is the InChIKey of N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-(pyridin-2-ylmethyl)propanediamide?
The InChIKey is XNZOWMDRHRWIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-2-18(13-6-8-23(21,22)11-13)15(20)9-14(19)17-10-12-5-3-4-7-16-12/h3-5,7,13H,2,6,8-11H2,1H3,(H,17,19).
What are the key properties of N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-(pyridin-2-ylmethyl)propanediamide?
N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-(pyridin-2-ylmethyl)propanediamide has a molecular weight of 339.42 g/mol, XLogP of 0.12, 6 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'-ethyl-N-(pyridin-2-ylmethyl)propanediamide is sourced from PubChem (CID 108947458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).