3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-propan-2-yloxyphenyl)propanamide

C17H26N2O4S — CID 109026791

IUPAC3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-propan-2-yloxyphenyl)propanamide
SMILESCC(C)Oc1ccccc1NC(=O)CCN(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H26N2O4S/c1-13(2)23-16-7-5-4-6-15(16)18-17(20)8-10-19(3)14-9-11-24(21,22)12-14/h4-7,13-14H,8-12H2,1-3H3,(H,18,20)
InChIKeyXQDBJEOQIDDCAV-UHFFFAOYSA-N
MW354.47 g/mol
LogP1.92
Rot. Bonds7

About 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-propan-2-yloxyphenyl)propanamide

3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-propan-2-yloxyphenyl)propanamide (PubChem CID 109026791) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-propan-2-yloxyphenyl)propanamide.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-propan-2-yloxyphenyl)propanamide
PubChem CID109026791
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-propan-2-yloxyphenyl)propanamide
SMILESCC(C)Oc1ccccc1NC(=O)CCN(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H26N2O4S/c1-13(2)23-16-7-5-4-6-15(16)18-17(20)8-10-19(3)14-9-11-24(21,22)12-14/h4-7,13-14H,8-12H2,1-3H3,(H,18,20)
InChIKeyXQDBJEOQIDDCAV-UHFFFAOYSA-N
XLogP1.92
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-(2-propan-2-yloxyphenyl)propanediamide
CID 108950168
N-(2-chlorophenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 51300755
N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 109026818
3-[acetyl(cyclopropyl)amino]-N-(2-propan-2-yloxyphenyl)propanamide
CID 113115448
N-(4-chloro-2,5-dimethoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 109026836
3-[cyclopentyl(methylsulfonyl)amino]-N-(2-propan-2-yloxyphenyl)propanamide
CID 113137315
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-propan-2-ylphenyl)propanamide
CID 113121662
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-methylphenyl)propanamide
CID 113121646
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 109026846
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 18191491
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 9114988
methyl 2-[3-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoylamino]benzoate
CID 109028774

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-propan-2-yloxyphenyl)propanamide?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-propan-2-yloxyphenyl)propanamide (CID 109026791) is 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-propan-2-yloxyphenyl)propanamide.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-propan-2-yloxyphenyl)propanamide?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-propan-2-yloxyphenyl)propanamide is CC(C)Oc1ccccc1NC(=O)CCN(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-propan-2-yloxyphenyl)propanamide?
The InChIKey is XQDBJEOQIDDCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-13(2)23-16-7-5-4-6-15(16)18-17(20)8-10-19(3)14-9-11-24(21,22)12-14/h4-7,13-14H,8-12H2,1-3H3,(H,18,20).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-propan-2-yloxyphenyl)propanamide?
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-propan-2-yloxyphenyl)propanamide has a molecular weight of 354.47 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-propan-2-yloxyphenyl)propanamide is sourced from PubChem (CID 109026791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).