1-[(6R)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]-2-[(3,5-dimethylphenyl)methylsulfanyl]ethanone

C18H26N2O3S — CID 125158918

IUPAC1-[(6R)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]-2-[(3,5-dimethylphenyl)methylsulfanyl]ethanone
SMILESCC(=O)N1CCN(C(=O)CSCc2cc(C)cc(C)c2)C[C@H](O)C1
InChIInChI=1S/C18H26N2O3S/c1-13-6-14(2)8-16(7-13)11-24-12-18(23)20-5-4-19(15(3)21)9-17(22)10-20/h6-8,17,22H,4-5,9-12H2,1-3H3/t17-/m1/s1
InChIKeyXTBZZKUILQYSFS-QGZVFWFLSA-N
MW350.48 g/mol
LogP1.59
Rot. Bonds4

About 1-[(6R)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]-2-[(3,5-dimethylphenyl)methylsulfanyl]ethanone

1-[(6R)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]-2-[(3,5-dimethylphenyl)methylsulfanyl]ethanone (PubChem CID 125158918) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is 1-[(6R)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]-2-[(3,5-dimethylphenyl)methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-[(6R)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]-2-[(3,5-dimethylphenyl)methylsulfanyl]ethanone
PubChem CID125158918
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name1-[(6R)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]-2-[(3,5-dimethylphenyl)methylsulfanyl]ethanone
SMILESCC(=O)N1CCN(C(=O)CSCc2cc(C)cc(C)c2)C[C@H](O)C1
InChIInChI=1S/C18H26N2O3S/c1-13-6-14(2)8-16(7-13)11-24-12-18(23)20-5-4-19(15(3)21)9-17(22)10-20/h6-8,17,22H,4-5,9-12H2,1-3H3/t17-/m1/s1
InChIKeyXTBZZKUILQYSFS-QGZVFWFLSA-N
XLogP1.59
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]-2-[(3,5-dimethylphenyl)methylsulfanyl]ethanone?
The IUPAC name of 1-[(6R)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]-2-[(3,5-dimethylphenyl)methylsulfanyl]ethanone (CID 125158918) is 1-[(6R)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]-2-[(3,5-dimethylphenyl)methylsulfanyl]ethanone.
What is the SMILES notation for 1-[(6R)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]-2-[(3,5-dimethylphenyl)methylsulfanyl]ethanone?
The canonical SMILES for 1-[(6R)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]-2-[(3,5-dimethylphenyl)methylsulfanyl]ethanone is CC(=O)N1CCN(C(=O)CSCc2cc(C)cc(C)c2)C[C@H](O)C1.
What is the InChIKey of 1-[(6R)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]-2-[(3,5-dimethylphenyl)methylsulfanyl]ethanone?
The InChIKey is XTBZZKUILQYSFS-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-13-6-14(2)8-16(7-13)11-24-12-18(23)20-5-4-19(15(3)21)9-17(22)10-20/h6-8,17,22H,4-5,9-12H2,1-3H3/t17-/m1/s1.
What are the key properties of 1-[(6R)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]-2-[(3,5-dimethylphenyl)methylsulfanyl]ethanone?
1-[(6R)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]-2-[(3,5-dimethylphenyl)methylsulfanyl]ethanone has a molecular weight of 350.48 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]-2-[(3,5-dimethylphenyl)methylsulfanyl]ethanone is sourced from PubChem (CID 125158918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).