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

C14H18N2O2S — CID 62972948

IUPAC3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanethioamide
SMILESNC(=S)C(C(=O)N1CCCOCC1)c1ccccc1
InChIInChI=1S/C14H18N2O2S/c15-13(19)12(11-5-2-1-3-6-11)14(17)16-7-4-9-18-10-8-16/h1-3,5-6,12H,4,7-10H2,(H2,15,19)
InChIKeySMYUFQAIHXQWBF-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.31
Rot. Bonds3

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

3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanethioamide (PubChem CID 62972948) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanethioamide.

Molecular Properties

Compound Name3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanethioamide
PubChem CID62972948
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanethioamide
SMILESNC(=S)C(C(=O)N1CCCOCC1)c1ccccc1
InChIInChI=1S/C14H18N2O2S/c15-13(19)12(11-5-2-1-3-6-11)14(17)16-7-4-9-18-10-8-16/h1-3,5-6,12H,4,7-10H2,(H2,15,19)
InChIKeySMYUFQAIHXQWBF-UHFFFAOYSA-N
XLogP1.31
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.31
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-morpholin-4-yl-3-oxo-2-phenylpropanoic acid
CID 102537714
3-(2-methyl-1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanethioamide
CID 62974925
3-amino-1-(1,4-oxazepan-4-yl)-2-phenylpropan-1-one
CID 55139401
3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanenitrile
CID 55154093
3-(3,4-dihydroxypyrrolidin-1-yl)-3-oxo-2-phenylpropanethioamide
CID 106669510
2-amino-1-morpholin-4-yl-2-phenylethanone
CID 24701957
2-amino-1-(1,4-oxazepan-4-yl)-3-phenylpropan-1-one;hydrochloride
CID 119295495
3-oxo-2-phenyl-3-(4-propylpiperazin-1-yl)propanethioamide
CID 62877558
(5S)-6-morpholin-4-yl-6-oxo-5-phenylhexanamide
CID 67937720
3-(3,5-dioxopiperazin-1-yl)-3-oxo-2-phenylpropanethioamide
CID 66083061
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-oxo-2-phenylpropanethioamide
CID 107455082
1,2-dimorpholin-4-yl-2-phenylethanone
CID 657415

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanethioamide?
The IUPAC name of 3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanethioamide (CID 62972948) is 3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanethioamide.
What is the SMILES notation for 3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanethioamide?
The canonical SMILES for 3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanethioamide is NC(=S)C(C(=O)N1CCCOCC1)c1ccccc1.
What is the InChIKey of 3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanethioamide?
The InChIKey is SMYUFQAIHXQWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c15-13(19)12(11-5-2-1-3-6-11)14(17)16-7-4-9-18-10-8-16/h1-3,5-6,12H,4,7-10H2,(H2,15,19).
What are the key properties of 3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanethioamide?
3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanethioamide has a molecular weight of 278.38 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanethioamide is sourced from PubChem (CID 62972948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).