1-(2-phenylethyl)-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one

C27H30N2OS — CID 24761309

IUPAC1-(2-phenylethyl)-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one
SMILESO=C1CCN(CCc2ccccc2)CCN1[C@H](CSc1ccccc1)c1ccccc1
InChIInChI=1S/C27H30N2OS/c30-27-17-19-28(18-16-23-10-4-1-5-11-23)20-21-29(27)26(24-12-6-2-7-13-24)22-31-25-14-8-3-9-15-25/h1-15,26H,16-22H2/t26-/m1/s1
InChIKeyOVPXVDTVZJWVGC-AREMUKBSSA-N
MW430.62 g/mol
LogP5.30
Rot. Bonds8

About 1-(2-phenylethyl)-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one

1-(2-phenylethyl)-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one (PubChem CID 24761309) has the molecular formula C27H30N2OS and a molecular weight of 430.62 g/mol. Its IUPAC name is 1-(2-phenylethyl)-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-phenylethyl)-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one
PubChem CID24761309
Molecular FormulaC27H30N2OS
Molecular Weight430.62 g/mol
Exact Mass430.21
IUPAC Name1-(2-phenylethyl)-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one
SMILESO=C1CCN(CCc2ccccc2)CCN1[C@H](CSc1ccccc1)c1ccccc1
InChIInChI=1S/C27H30N2OS/c30-27-17-19-28(18-16-23-10-4-1-5-11-23)20-21-29(27)26(24-12-6-2-7-13-24)22-31-25-14-8-3-9-15-25/h1-15,26H,16-22H2/t26-/m1/s1
InChIKeyOVPXVDTVZJWVGC-AREMUKBSSA-N
XLogP5.30
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.62
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one?
The IUPAC name of 1-(2-phenylethyl)-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one (CID 24761309) is 1-(2-phenylethyl)-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-phenylethyl)-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-phenylethyl)-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one is O=C1CCN(CCc2ccccc2)CCN1[C@H](CSc1ccccc1)c1ccccc1.
What is the InChIKey of 1-(2-phenylethyl)-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one?
The InChIKey is OVPXVDTVZJWVGC-AREMUKBSSA-N. The full InChI is InChI=1S/C27H30N2OS/c30-27-17-19-28(18-16-23-10-4-1-5-11-23)20-21-29(27)26(24-12-6-2-7-13-24)22-31-25-14-8-3-9-15-25/h1-15,26H,16-22H2/t26-/m1/s1.
What are the key properties of 1-(2-phenylethyl)-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one?
1-(2-phenylethyl)-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one has a molecular weight of 430.62 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one is sourced from PubChem (CID 24761309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).