2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(3-phenylpropyl)acetamide

C17H24N2O4S — CID 113165013

IUPAC2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(3-phenylpropyl)acetamide
SMILESCC(=O)N(CC(=O)NCCCc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N2O4S/c1-14(20)19(16-9-11-24(22,23)13-16)12-17(21)18-10-5-8-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-13H2,1H3,(H,18,21)
InChIKeyUCJQQHBZJGWVPO-UHFFFAOYSA-N
MW352.46 g/mol
LogP0.77
Rot. Bonds7

About 2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(3-phenylpropyl)acetamide

2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(3-phenylpropyl)acetamide (PubChem CID 113165013) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(3-phenylpropyl)acetamide
PubChem CID113165013
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(3-phenylpropyl)acetamide
SMILESCC(=O)N(CC(=O)NCCCc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N2O4S/c1-14(20)19(16-9-11-24(22,23)13-16)12-17(21)18-10-5-8-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-13H2,1H3,(H,18,21)
InChIKeyUCJQQHBZJGWVPO-UHFFFAOYSA-N
XLogP0.77
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-N-(1,1-dioxothiolan-3-yl)-1-N-ethyl-2-N-(3-phenylpropyl)cyclopropane-1,2-dicarboxamide
CID 109138824
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-methylphenyl)acetamide
CID 113165028
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 113164980
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-ethylphenyl)acetamide
CID 113165040
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7198186
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-propan-2-ylphenyl)acetamide
CID 113165044
N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-(2-phenylethyl)oxamide
CID 108505849
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 109351895
N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-phenylpentanamide
CID 110417136
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 51182965
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(3,4-dimethylphenyl)acetamide
CID 113165036
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108945230

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(3-phenylpropyl)acetamide (CID 113165013) is 2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(3-phenylpropyl)acetamide is CC(=O)N(CC(=O)NCCCc1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(3-phenylpropyl)acetamide?
The InChIKey is UCJQQHBZJGWVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-14(20)19(16-9-11-24(22,23)13-16)12-17(21)18-10-5-8-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-13H2,1H3,(H,18,21).
What are the key properties of 2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(3-phenylpropyl)acetamide?
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(3-phenylpropyl)acetamide has a molecular weight of 352.46 g/mol, XLogP of 0.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 113165013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).