N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-[(4-methylphenyl)methyl]propanediamide

C17H24N2O4S — CID 108945732

IUPACN'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-[(4-methylphenyl)methyl]propanediamide
SMILESCCN(C(=O)CC(=O)NCc1ccc(C)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N2O4S/c1-3-19(15-8-9-24(22,23)12-15)17(21)10-16(20)18-11-14-6-4-13(2)5-7-14/h4-7,15H,3,8-12H2,1-2H3,(H,18,20)
InChIKeyOJDXSZYXUPBWKZ-UHFFFAOYSA-N
MW352.46 g/mol
LogP1.04
Rot. Bonds6

About N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-[(4-methylphenyl)methyl]propanediamide

N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-[(4-methylphenyl)methyl]propanediamide (PubChem CID 108945732) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-[(4-methylphenyl)methyl]propanediamide.

Molecular Properties

Compound NameN'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-[(4-methylphenyl)methyl]propanediamide
PubChem CID108945732
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC NameN'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-[(4-methylphenyl)methyl]propanediamide
SMILESCCN(C(=O)CC(=O)NCc1ccc(C)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N2O4S/c1-3-19(15-8-9-24(22,23)12-15)17(21)10-16(20)18-11-14-6-4-13(2)5-7-14/h4-7,15H,3,8-12H2,1-2H3,(H,18,20)
InChIKeyOJDXSZYXUPBWKZ-UHFFFAOYSA-N
XLogP1.04
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3,4-dimethoxyphenyl)methyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108949884
3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[(4-methylphenyl)methyl]propanamide
CID 109019775
N-[2-(4-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108949775
N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-(pyridin-2-ylmethyl)propanediamide
CID 108947458
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[2-(4-methylphenoxy)acetyl]amino]acetamide
CID 112994276
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109304471
3-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea
CID 8770076
N-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950205
4-(acetamidomethyl)-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide
CID 43030759
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-methyl-4-(4-methylphenyl)pentanamide
CID 110297646
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[(3-methylphenyl)methyl]acetamide
CID 108996895

Frequently Asked Questions

What is the IUPAC name of N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-[(4-methylphenyl)methyl]propanediamide?
The IUPAC name of N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-[(4-methylphenyl)methyl]propanediamide (CID 108945732) is N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-[(4-methylphenyl)methyl]propanediamide.
What is the SMILES notation for N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-[(4-methylphenyl)methyl]propanediamide?
The canonical SMILES for N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-[(4-methylphenyl)methyl]propanediamide is CCN(C(=O)CC(=O)NCc1ccc(C)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-[(4-methylphenyl)methyl]propanediamide?
The InChIKey is OJDXSZYXUPBWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-3-19(15-8-9-24(22,23)12-15)17(21)10-16(20)18-11-14-6-4-13(2)5-7-14/h4-7,15H,3,8-12H2,1-2H3,(H,18,20).
What are the key properties of N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-[(4-methylphenyl)methyl]propanediamide?
N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-[(4-methylphenyl)methyl]propanediamide has a molecular weight of 352.46 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-[(4-methylphenyl)methyl]propanediamide is sourced from PubChem (CID 108945732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).