azepan-1-yl-(3-methyl-4-phenylsulfanyl-1,2-oxazol-5-yl)methanone

C17H20N2O2S — CID 59436716

IUPACazepan-1-yl-(3-methyl-4-phenylsulfanyl-1,2-oxazol-5-yl)methanone
SMILESCc1noc(C(=O)N2CCCCCC2)c1Sc1ccccc1
InChIInChI=1S/C17H20N2O2S/c1-13-16(22-14-9-5-4-6-10-14)15(21-18-13)17(20)19-11-7-2-3-8-12-19/h4-6,9-10H,2-3,7-8,11-12H2,1H3
InChIKeyMMDJJKWSAWSDJR-UHFFFAOYSA-N
MW316.43 g/mol
LogP4.15
Rot. Bonds3

About azepan-1-yl-(3-methyl-4-phenylsulfanyl-1,2-oxazol-5-yl)methanone

azepan-1-yl-(3-methyl-4-phenylsulfanyl-1,2-oxazol-5-yl)methanone (PubChem CID 59436716) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is azepan-1-yl-(3-methyl-4-phenylsulfanyl-1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(3-methyl-4-phenylsulfanyl-1,2-oxazol-5-yl)methanone
PubChem CID59436716
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Nameazepan-1-yl-(3-methyl-4-phenylsulfanyl-1,2-oxazol-5-yl)methanone
SMILESCc1noc(C(=O)N2CCCCCC2)c1Sc1ccccc1
InChIInChI=1S/C17H20N2O2S/c1-13-16(22-14-9-5-4-6-10-14)15(21-18-13)17(20)19-11-7-2-3-8-12-19/h4-6,9-10H,2-3,7-8,11-12H2,1H3
InChIKeyMMDJJKWSAWSDJR-UHFFFAOYSA-N
XLogP4.15
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(3-methyl-4-phenylsulfanyl-1,2-oxazol-5-yl)methanone?
The IUPAC name of azepan-1-yl-(3-methyl-4-phenylsulfanyl-1,2-oxazol-5-yl)methanone (CID 59436716) is azepan-1-yl-(3-methyl-4-phenylsulfanyl-1,2-oxazol-5-yl)methanone.
What is the SMILES notation for azepan-1-yl-(3-methyl-4-phenylsulfanyl-1,2-oxazol-5-yl)methanone?
The canonical SMILES for azepan-1-yl-(3-methyl-4-phenylsulfanyl-1,2-oxazol-5-yl)methanone is Cc1noc(C(=O)N2CCCCCC2)c1Sc1ccccc1.
What is the InChIKey of azepan-1-yl-(3-methyl-4-phenylsulfanyl-1,2-oxazol-5-yl)methanone?
The InChIKey is MMDJJKWSAWSDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-13-16(22-14-9-5-4-6-10-14)15(21-18-13)17(20)19-11-7-2-3-8-12-19/h4-6,9-10H,2-3,7-8,11-12H2,1H3.
What are the key properties of azepan-1-yl-(3-methyl-4-phenylsulfanyl-1,2-oxazol-5-yl)methanone?
azepan-1-yl-(3-methyl-4-phenylsulfanyl-1,2-oxazol-5-yl)methanone has a molecular weight of 316.43 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(3-methyl-4-phenylsulfanyl-1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 59436716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).