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

C18H28N2OS — CID 24761332

IUPAC1-methyl-4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1,4-diazepan-5-one
SMILESCC(C)C[C@@H](CSc1ccccc1)N1CCN(C)CCC1=O
InChIInChI=1S/C18H28N2OS/c1-15(2)13-16(14-22-17-7-5-4-6-8-17)20-12-11-19(3)10-9-18(20)21/h4-8,15-16H,9-14H2,1-3H3/t16-/m0/s1
InChIKeyDRDXKLDFFYSGTF-INIZCTEOSA-N
MW320.50 g/mol
LogP3.36
Rot. Bonds6

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

1-methyl-4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1,4-diazepan-5-one (PubChem CID 24761332) has the molecular formula C18H28N2OS and a molecular weight of 320.50 g/mol. Its IUPAC name is 1-methyl-4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-methyl-4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1,4-diazepan-5-one
PubChem CID24761332
Molecular FormulaC18H28N2OS
Molecular Weight320.50 g/mol
Exact Mass320.19
IUPAC Name1-methyl-4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1,4-diazepan-5-one
SMILESCC(C)C[C@@H](CSc1ccccc1)N1CCN(C)CCC1=O
InChIInChI=1S/C18H28N2OS/c1-15(2)13-16(14-22-17-7-5-4-6-8-17)20-12-11-19(3)10-9-18(20)21/h4-8,15-16H,9-14H2,1-3H3/t16-/m0/s1
InChIKeyDRDXKLDFFYSGTF-INIZCTEOSA-N
XLogP3.36
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 53.36
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-[2-(4-Bromophenyl)sulfanylethyl]-1-(2-methylpropyl)-1,4-diazepan-5-one
CID 16061002
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-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-propyl-1,4-diazepan-5-one
CID 24761286
4-(2-Phenylsulfanylethyl)-1-propyl-1,4-diazepan-5-one
CID 24761287

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-methyl-4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1,4-diazepan-5-one (CID 24761332) is 1-methyl-4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-methyl-4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-methyl-4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1,4-diazepan-5-one is CC(C)C[C@@H](CSc1ccccc1)N1CCN(C)CCC1=O.
What is the InChIKey of 1-methyl-4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1,4-diazepan-5-one?
The InChIKey is DRDXKLDFFYSGTF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28N2OS/c1-15(2)13-16(14-22-17-7-5-4-6-8-17)20-12-11-19(3)10-9-18(20)21/h4-8,15-16H,9-14H2,1-3H3/t16-/m0/s1.
What are the key properties of 1-methyl-4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1,4-diazepan-5-one?
1-methyl-4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1,4-diazepan-5-one has a molecular weight of 320.50 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 24761332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).