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

C22H28N2OS — CID 24761285

IUPAC4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1-propyl-1,4-diazepan-5-one
SMILESCCCN1CCC(=O)N([C@H](CSc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H28N2OS/c1-2-14-23-15-13-22(25)24(17-16-23)21(19-9-5-3-6-10-19)18-26-20-11-7-4-8-12-20/h3-12,21H,2,13-18H2,1H3/t21-/m1/s1
InChIKeyHWOIOHSHZYFHDC-OAQYLSRUSA-N
MW368.55 g/mol
LogP4.46
Rot. Bonds7

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

4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1-propyl-1,4-diazepan-5-one (PubChem CID 24761285) has the molecular formula C22H28N2OS and a molecular weight of 368.55 g/mol. Its IUPAC name is 4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1-propyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1-propyl-1,4-diazepan-5-one
PubChem CID24761285
Molecular FormulaC22H28N2OS
Molecular Weight368.55 g/mol
Exact Mass368.19
IUPAC Name4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1-propyl-1,4-diazepan-5-one
SMILESCCCN1CCC(=O)N([C@H](CSc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H28N2OS/c1-2-14-23-15-13-22(25)24(17-16-23)21(19-9-5-3-6-10-19)18-26-20-11-7-4-8-12-20/h3-12,21H,2,13-18H2,1H3/t21-/m1/s1
InChIKeyHWOIOHSHZYFHDC-OAQYLSRUSA-N
XLogP4.46
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1-propyl-1,4-diazepan-5-one?
The IUPAC name of 4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1-propyl-1,4-diazepan-5-one (CID 24761285) is 4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1-propyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1-propyl-1,4-diazepan-5-one?
The canonical SMILES for 4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1-propyl-1,4-diazepan-5-one is CCCN1CCC(=O)N([C@H](CSc2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1-propyl-1,4-diazepan-5-one?
The InChIKey is HWOIOHSHZYFHDC-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H28N2OS/c1-2-14-23-15-13-22(25)24(17-16-23)21(19-9-5-3-6-10-19)18-26-20-11-7-4-8-12-20/h3-12,21H,2,13-18H2,1H3/t21-/m1/s1.
What are the key properties of 4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1-propyl-1,4-diazepan-5-one?
4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1-propyl-1,4-diazepan-5-one has a molecular weight of 368.55 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1-propyl-1,4-diazepan-5-one is sourced from PubChem (CID 24761285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).