4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-propyl-1,4-diazepan-5-one

C20H32N2OS — CID 24761286

IUPAC4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-propyl-1,4-diazepan-5-one
SMILESCCCN1CCC(=O)N([C@H](CSc2ccccc2)CC(C)C)CC1
InChIInChI=1S/C20H32N2OS/c1-4-11-21-12-10-20(23)22(14-13-21)18(15-17(2)3)16-24-19-8-6-5-7-9-19/h5-9,17-18H,4,10-16H2,1-3H3/t18-/m0/s1
InChIKeyPYEQUFKIQYLXNI-SFHVURJKSA-N
MW348.56 g/mol
LogP4.14
Rot. Bonds8

About 4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-propyl-1,4-diazepan-5-one

4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-propyl-1,4-diazepan-5-one (PubChem CID 24761286) has the molecular formula C20H32N2OS and a molecular weight of 348.56 g/mol. Its IUPAC name is 4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-propyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-propyl-1,4-diazepan-5-one
PubChem CID24761286
Molecular FormulaC20H32N2OS
Molecular Weight348.56 g/mol
Exact Mass348.22
IUPAC Name4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-propyl-1,4-diazepan-5-one
SMILESCCCN1CCC(=O)N([C@H](CSc2ccccc2)CC(C)C)CC1
InChIInChI=1S/C20H32N2OS/c1-4-11-21-12-10-20(23)22(14-13-21)18(15-17(2)3)16-24-19-8-6-5-7-9-19/h5-9,17-18H,4,10-16H2,1-3H3/t18-/m0/s1
InChIKeyPYEQUFKIQYLXNI-SFHVURJKSA-N
XLogP4.14
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.56
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methyl-4-[(phenylthio)acetyl]-1,4-diazepane
CID 6467918
1-Methyl-4-[2-(4-methylphenyl)sulfanylethyl]-1,4-diazepan-5-one
CID 16060962
1-methyl-4-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenylpropan-2-yl]-1,4-diazepan-5-one
CID 16060966
4-[2-(4-Methylphenyl)sulfanylethyl]-1-propyl-1,4-diazepan-5-one
CID 16060969
4-[(2S)-4-methyl-1-(4-methylphenyl)sulfanylpentan-2-yl]-1-(2-phenylethyl)-1,4-diazepan-5-one
CID 16060985
4-[(2S)-1-(4-bromophenyl)sulfanyl-4-methylpentan-2-yl]-1-methyl-1,4-diazepan-5-one
CID 16060992
4-[(1S)-2-(4-methylphenyl)sulfanyl-1-phenylethyl]-1-(2-methylpropyl)-1,4-diazepan-5-one
CID 16746457
1-(2-Methylpropyl)-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one
CID 24761228
1-methyl-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one
CID 24761273
4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1-propyl-1,4-diazepan-5-one
CID 24761285
4-(2-Phenylsulfanylethyl)-1-propyl-1,4-diazepan-5-one
CID 24761287
1-Methyl-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one
CID 24761289

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-propyl-1,4-diazepan-5-one?
The IUPAC name of 4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-propyl-1,4-diazepan-5-one (CID 24761286) is 4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-propyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-propyl-1,4-diazepan-5-one?
The canonical SMILES for 4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-propyl-1,4-diazepan-5-one is CCCN1CCC(=O)N([C@H](CSc2ccccc2)CC(C)C)CC1.
What is the InChIKey of 4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-propyl-1,4-diazepan-5-one?
The InChIKey is PYEQUFKIQYLXNI-SFHVURJKSA-N. The full InChI is InChI=1S/C20H32N2OS/c1-4-11-21-12-10-20(23)22(14-13-21)18(15-17(2)3)16-24-19-8-6-5-7-9-19/h5-9,17-18H,4,10-16H2,1-3H3/t18-/m0/s1.
What are the key properties of 4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-propyl-1,4-diazepan-5-one?
4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-propyl-1,4-diazepan-5-one has a molecular weight of 348.56 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-propyl-1,4-diazepan-5-one is sourced from PubChem (CID 24761286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).