3-(benzylcarbamoylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide

C16H23N3O4S — CID 24679487

IUPAC3-(benzylcarbamoylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
SMILESCN(C(=O)CCNC(=O)NCc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H23N3O4S/c1-19(14-8-10-24(22,23)12-14)15(20)7-9-17-16(21)18-11-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3,(H2,17,18,21)
InChIKeyUIGOSHWCSDZWKQ-UHFFFAOYSA-N
MW353.44 g/mol
LogP0.52
Rot. Bonds6

About 3-(benzylcarbamoylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide

3-(benzylcarbamoylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide (PubChem CID 24679487) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is 3-(benzylcarbamoylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide.

Molecular Properties

Compound Name3-(benzylcarbamoylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
PubChem CID24679487
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name3-(benzylcarbamoylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
SMILESCN(C(=O)CCNC(=O)NCc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H23N3O4S/c1-19(14-8-10-24(22,23)12-14)15(20)7-9-17-16(21)18-11-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3,(H2,17,18,21)
InChIKeyUIGOSHWCSDZWKQ-UHFFFAOYSA-N
XLogP0.52
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]naphthalene-2-carboxamide
CID 134054053
2-N-benzyl-1-N-(1,1-dioxothiolan-3-yl)-1-N-methylcyclopropane-1,2-dicarboxamide
CID 109134992
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108946053
N-(1,1-dioxothiolan-3-yl)-3-(2-ethoxyanilino)-N-methylpropanamide
CID 109026654
3-(cyclohexylcarbamoylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 37249092
3-benzyl-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea
CID 108871318
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108945230
2-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-5-carboxamide
CID 109255397
N-(1,1-dioxothiolan-3-yl)-3-(4-fluoroanilino)-N-methylpropanamide
CID 109026637
3-(benzenesulfonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 110294969
methyl 2-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate
CID 109026668
N-(1,1-dioxothiolan-3-yl)-3-[2-(4-fluorophenyl)ethylamino]-N-methylpropanamide
CID 109025084

Frequently Asked Questions

What is the IUPAC name of 3-(benzylcarbamoylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The IUPAC name of 3-(benzylcarbamoylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide (CID 24679487) is 3-(benzylcarbamoylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide.
What is the SMILES notation for 3-(benzylcarbamoylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The canonical SMILES for 3-(benzylcarbamoylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide is CN(C(=O)CCNC(=O)NCc1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(benzylcarbamoylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
The InChIKey is UIGOSHWCSDZWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-19(14-8-10-24(22,23)12-14)15(20)7-9-17-16(21)18-11-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3,(H2,17,18,21).
What are the key properties of 3-(benzylcarbamoylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide?
3-(benzylcarbamoylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide has a molecular weight of 353.44 g/mol, XLogP of 0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylcarbamoylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide is sourced from PubChem (CID 24679487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).