1-[6-hydroxy-4-(2-phenylsulfanylethyl)-1,4-diazepan-1-yl]ethanone

C15H22N2O2S — CID 70750087

IUPAC1-[6-hydroxy-4-(2-phenylsulfanylethyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(CCSc2ccccc2)CC(O)C1
InChIInChI=1S/C15H22N2O2S/c1-13(18)17-8-7-16(11-14(19)12-17)9-10-20-15-5-3-2-4-6-15/h2-6,14,19H,7-12H2,1H3
InChIKeyHSSNEPLIBQAZGY-UHFFFAOYSA-N
MW294.42 g/mol
LogP1.30
Rot. Bonds4

About 1-[6-hydroxy-4-(2-phenylsulfanylethyl)-1,4-diazepan-1-yl]ethanone

1-[6-hydroxy-4-(2-phenylsulfanylethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 70750087) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 1-[6-hydroxy-4-(2-phenylsulfanylethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-hydroxy-4-(2-phenylsulfanylethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID70750087
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name1-[6-hydroxy-4-(2-phenylsulfanylethyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(CCSc2ccccc2)CC(O)C1
InChIInChI=1S/C15H22N2O2S/c1-13(18)17-8-7-16(11-14(19)12-17)9-10-20-15-5-3-2-4-6-15/h2-6,14,19H,7-12H2,1H3
InChIKeyHSSNEPLIBQAZGY-UHFFFAOYSA-N
XLogP1.30
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-hydroxy-4-(2-phenylsulfanylethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[6-hydroxy-4-(2-phenylsulfanylethyl)-1,4-diazepan-1-yl]ethanone (CID 70750087) is 1-[6-hydroxy-4-(2-phenylsulfanylethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[6-hydroxy-4-(2-phenylsulfanylethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[6-hydroxy-4-(2-phenylsulfanylethyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCN(CCSc2ccccc2)CC(O)C1.
What is the InChIKey of 1-[6-hydroxy-4-(2-phenylsulfanylethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is HSSNEPLIBQAZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-13(18)17-8-7-16(11-14(19)12-17)9-10-20-15-5-3-2-4-6-15/h2-6,14,19H,7-12H2,1H3.
What are the key properties of 1-[6-hydroxy-4-(2-phenylsulfanylethyl)-1,4-diazepan-1-yl]ethanone?
1-[6-hydroxy-4-(2-phenylsulfanylethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 294.42 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-hydroxy-4-(2-phenylsulfanylethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 70750087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).