4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-(2-phenylethyl)-1,4-diazepan-5-one

C28H32N2OS — CID 16746516

IUPAC4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-(2-phenylethyl)-1,4-diazepan-5-one
SMILESCc1ccc(SC[C@H](c2ccccc2)N2CCN(CCc3ccccc3)CCC2=O)cc1
InChIInChI=1S/C28H32N2OS/c1-23-12-14-26(15-13-23)32-22-27(25-10-6-3-7-11-25)30-21-20-29(19-17-28(30)31)18-16-24-8-4-2-5-9-24/h2-15,27H,16-22H2,1H3/t27-/m1/s1
InChIKeyFTZOLYIYBDDYHP-HHHXNRCGSA-N
MW444.64 g/mol
LogP5.61
Rot. Bonds8

About 4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-(2-phenylethyl)-1,4-diazepan-5-one

4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-(2-phenylethyl)-1,4-diazepan-5-one (PubChem CID 16746516) has the molecular formula C28H32N2OS and a molecular weight of 444.64 g/mol. Its IUPAC name is 4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-(2-phenylethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-(2-phenylethyl)-1,4-diazepan-5-one
PubChem CID16746516
Molecular FormulaC28H32N2OS
Molecular Weight444.64 g/mol
Exact Mass444.22
IUPAC Name4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-(2-phenylethyl)-1,4-diazepan-5-one
SMILESCc1ccc(SC[C@H](c2ccccc2)N2CCN(CCc3ccccc3)CCC2=O)cc1
InChIInChI=1S/C28H32N2OS/c1-23-12-14-26(15-13-23)32-22-27(25-10-6-3-7-11-25)30-21-20-29(19-17-28(30)31)18-16-24-8-4-2-5-9-24/h2-15,27H,16-22H2,1H3/t27-/m1/s1
InChIKeyFTZOLYIYBDDYHP-HHHXNRCGSA-N
XLogP5.61
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.64
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-(2-phenylethyl)-1,4-diazepan-5-one?
The IUPAC name of 4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-(2-phenylethyl)-1,4-diazepan-5-one (CID 16746516) is 4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-(2-phenylethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-(2-phenylethyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-(2-phenylethyl)-1,4-diazepan-5-one is Cc1ccc(SC[C@H](c2ccccc2)N2CCN(CCc3ccccc3)CCC2=O)cc1.
What is the InChIKey of 4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-(2-phenylethyl)-1,4-diazepan-5-one?
The InChIKey is FTZOLYIYBDDYHP-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H32N2OS/c1-23-12-14-26(15-13-23)32-22-27(25-10-6-3-7-11-25)30-21-20-29(19-17-28(30)31)18-16-24-8-4-2-5-9-24/h2-15,27H,16-22H2,1H3/t27-/m1/s1.
What are the key properties of 4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-(2-phenylethyl)-1,4-diazepan-5-one?
4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-(2-phenylethyl)-1,4-diazepan-5-one has a molecular weight of 444.64 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-(2-phenylethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 16746516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).