3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(3-methylphenyl)methyl]propanamide

C17H24N2O4S — CID 113121597

IUPAC3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(3-methylphenyl)methyl]propanamide
SMILESCC(=O)N(CCC(=O)NCc1cccc(C)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N2O4S/c1-13-4-3-5-15(10-13)11-18-17(21)6-8-19(14(2)20)16-7-9-24(22,23)12-16/h3-5,10,16H,6-9,11-12H2,1-2H3,(H,18,21)
InChIKeyNJAGLVRNUXXFRJ-UHFFFAOYSA-N
MW352.46 g/mol
LogP1.04
Rot. Bonds6

About 3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(3-methylphenyl)methyl]propanamide

3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(3-methylphenyl)methyl]propanamide (PubChem CID 113121597) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is 3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(3-methylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(3-methylphenyl)methyl]propanamide
PubChem CID113121597
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(3-methylphenyl)methyl]propanamide
SMILESCC(=O)N(CCC(=O)NCc1cccc(C)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N2O4S/c1-13-4-3-5-15(10-13)11-18-17(21)6-8-19(14(2)20)16-7-9-24(22,23)12-16/h3-5,10,16H,6-9,11-12H2,1-2H3,(H,18,21)
InChIKeyNJAGLVRNUXXFRJ-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

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Related Compounds

3-[acetyl(cycloheptyl)amino]-N-[(3-methylphenyl)methyl]propanamide
CID 113122642
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[(3-methylphenyl)methyl]acetamide
CID 108996895
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-methylphenyl)propanamide
CID 113121646
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methylphenyl)ethyl]urea
CID 108900776
3-[cyclopropyl(methylsulfonyl)amino]-N-[(3-methylphenyl)methyl]propanamide
CID 113136268
3-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[(4-methylphenyl)methyl]propanamide
CID 109019775
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanamide
CID 118769892
3-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanamide
CID 125159003
3-[acetyl(cyclopentyl)amino]-N-benzylpropanamide
CID 113116330
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-3-methylbenzamide
CID 40643489
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108945230
3-[(3-bromophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108898907

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(3-methylphenyl)methyl]propanamide?
The IUPAC name of 3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(3-methylphenyl)methyl]propanamide (CID 113121597) is 3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(3-methylphenyl)methyl]propanamide.
What is the SMILES notation for 3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(3-methylphenyl)methyl]propanamide?
The canonical SMILES for 3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(3-methylphenyl)methyl]propanamide is CC(=O)N(CCC(=O)NCc1cccc(C)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(3-methylphenyl)methyl]propanamide?
The InChIKey is NJAGLVRNUXXFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-13-4-3-5-15(10-13)11-18-17(21)6-8-19(14(2)20)16-7-9-24(22,23)12-16/h3-5,10,16H,6-9,11-12H2,1-2H3,(H,18,21).
What are the key properties of 3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(3-methylphenyl)methyl]propanamide?
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(3-methylphenyl)methyl]propanamide 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 3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(3-methylphenyl)methyl]propanamide is sourced from PubChem (CID 113121597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).