3-(2-methyl-1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanethioamide

C15H20N2O2S — CID 62974925

IUPAC3-(2-methyl-1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanethioamide
SMILESCC1CN(C(=O)C(C(N)=S)c2ccccc2)CCCO1
InChIInChI=1S/C15H20N2O2S/c1-11-10-17(8-5-9-19-11)15(18)13(14(16)20)12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3,(H2,16,20)
InChIKeyKIIFOQYBLGJCEP-UHFFFAOYSA-N
MW292.40 g/mol
LogP1.69
Rot. Bonds3

About 3-(2-methyl-1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanethioamide

3-(2-methyl-1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanethioamide (PubChem CID 62974925) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 3-(2-methyl-1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanethioamide.

Molecular Properties

Compound Name3-(2-methyl-1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanethioamide
PubChem CID62974925
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name3-(2-methyl-1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanethioamide
SMILESCC1CN(C(=O)C(C(N)=S)c2ccccc2)CCCO1
InChIInChI=1S/C15H20N2O2S/c1-11-10-17(8-5-9-19-11)15(18)13(14(16)20)12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3,(H2,16,20)
InChIKeyKIIFOQYBLGJCEP-UHFFFAOYSA-N
XLogP1.69
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanethioamide
CID 62972948
(2R)-2-amino-1-[(2R)-2-methyl-1,4-oxazepan-4-yl]-3-phenylpropan-1-one
CID 94907209
3-(3,4-dimethylpiperazin-1-yl)-3-oxo-2-phenylpropanethioamide
CID 63619451
2-amino-1-(2-methyl-1,4-oxazepan-4-yl)-3-phenylpropan-1-one;hydrochloride
CID 119316813
3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxo-2-phenylpropanethioamide
CID 106669510
2-(3-aminophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one
CID 106591398
3-amino-1-(2-methylmorpholin-4-yl)-2-phenylpropan-1-one
CID 62877976
(2,6-dihydroxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 103890430
2-methyl-1,4-oxazepane-4-carboxamide
CID 62973061
(2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62972888
(2S)-2-methyl-N-[(1R)-2-methylsulfonyl-1-phenylethyl]-1,4-oxazepane-4-carboxamide
CID 124614660
3-(2-methyl-1,4-oxazepane-4-carbonyl)benzoic acid
CID 62967125

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanethioamide?
The IUPAC name of 3-(2-methyl-1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanethioamide (CID 62974925) is 3-(2-methyl-1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanethioamide.
What is the SMILES notation for 3-(2-methyl-1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanethioamide?
The canonical SMILES for 3-(2-methyl-1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanethioamide is CC1CN(C(=O)C(C(N)=S)c2ccccc2)CCCO1.
What is the InChIKey of 3-(2-methyl-1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanethioamide?
The InChIKey is KIIFOQYBLGJCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-11-10-17(8-5-9-19-11)15(18)13(14(16)20)12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3,(H2,16,20).
What are the key properties of 3-(2-methyl-1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanethioamide?
3-(2-methyl-1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanethioamide has a molecular weight of 292.40 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanethioamide is sourced from PubChem (CID 62974925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).