[2-methyl-1-oxo-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]propan-2-yl] acetate

C17H23NO3S — CID 99878381

IUPAC[2-methyl-1-oxo-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]propan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)N1CCS[C@H](c2ccccc2)CC1
InChIInChI=1S/C17H23NO3S/c1-13(19)21-17(2,3)16(20)18-10-9-15(22-12-11-18)14-7-5-4-6-8-14/h4-8,15H,9-12H2,1-3H3/t15-/m0/s1
InChIKeyYSAYHXHLFMMOCK-HNNXBMFYSA-N
MW321.44 g/mol
LogP3.03
Rot. Bonds3

About [2-methyl-1-oxo-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]propan-2-yl] acetate

[2-methyl-1-oxo-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]propan-2-yl] acetate (PubChem CID 99878381) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is [2-methyl-1-oxo-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]propan-2-yl] acetate.

Molecular Properties

Compound Name[2-methyl-1-oxo-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]propan-2-yl] acetate
PubChem CID99878381
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name[2-methyl-1-oxo-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]propan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)N1CCS[C@H](c2ccccc2)CC1
InChIInChI=1S/C17H23NO3S/c1-13(19)21-17(2,3)16(20)18-10-9-15(22-12-11-18)14-7-5-4-6-8-14/h4-8,15H,9-12H2,1-3H3/t15-/m0/s1
InChIKeyYSAYHXHLFMMOCK-HNNXBMFYSA-N
XLogP3.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-oxo-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]propan-2-yl] acetate?
The IUPAC name of [2-methyl-1-oxo-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]propan-2-yl] acetate (CID 99878381) is [2-methyl-1-oxo-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]propan-2-yl] acetate.
What is the SMILES notation for [2-methyl-1-oxo-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]propan-2-yl] acetate?
The canonical SMILES for [2-methyl-1-oxo-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]propan-2-yl] acetate is CC(=O)OC(C)(C)C(=O)N1CCS[C@H](c2ccccc2)CC1.
What is the InChIKey of [2-methyl-1-oxo-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]propan-2-yl] acetate?
The InChIKey is YSAYHXHLFMMOCK-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-13(19)21-17(2,3)16(20)18-10-9-15(22-12-11-18)14-7-5-4-6-8-14/h4-8,15H,9-12H2,1-3H3/t15-/m0/s1.
What are the key properties of [2-methyl-1-oxo-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]propan-2-yl] acetate?
[2-methyl-1-oxo-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]propan-2-yl] acetate has a molecular weight of 321.44 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-oxo-1-[(7S)-7-phenyl-1,4-thiazepan-4-yl]propan-2-yl] acetate is sourced from PubChem (CID 99878381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).