4-(2-phenylsulfanylethyl)-1-propyl-1,4-diazepan-5-one

C16H24N2OS — CID 24761287

IUPAC4-(2-phenylsulfanylethyl)-1-propyl-1,4-diazepan-5-one
SMILESCCCN1CCC(=O)N(CCSc2ccccc2)CC1
InChIInChI=1S/C16H24N2OS/c1-2-9-17-10-8-16(19)18(12-11-17)13-14-20-15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3
InChIKeyDIOITLFDVKVQJS-UHFFFAOYSA-N
MW292.45 g/mol
LogP2.72
Rot. Bonds6

About 4-(2-phenylsulfanylethyl)-1-propyl-1,4-diazepan-5-one

4-(2-phenylsulfanylethyl)-1-propyl-1,4-diazepan-5-one (PubChem CID 24761287) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 4-(2-phenylsulfanylethyl)-1-propyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(2-phenylsulfanylethyl)-1-propyl-1,4-diazepan-5-one
PubChem CID24761287
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name4-(2-phenylsulfanylethyl)-1-propyl-1,4-diazepan-5-one
SMILESCCCN1CCC(=O)N(CCSc2ccccc2)CC1
InChIInChI=1S/C16H24N2OS/c1-2-9-17-10-8-16(19)18(12-11-17)13-14-20-15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3
InChIKeyDIOITLFDVKVQJS-UHFFFAOYSA-N
XLogP2.72
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.72
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
4-[2-(4-Methylphenyl)sulfanylethyl]-1-propyl-1,4-diazepan-5-one
CID 16060969
4-[2-(4-Bromophenyl)sulfanylethyl]-1-methyl-1,4-diazepan-5-one
CID 16060990
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
4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-propyl-1,4-diazepan-5-one
CID 24761286
1-Methyl-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one
CID 24761289
1-methyl-4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1,4-diazepan-5-one
CID 24761332
2-Phenylsulfanyl-1-(4-prop-2-enylpiperazin-1-yl)ethanone
CID 6468301
Acetamide, N-(2-(dimethylamino)ethyl)-2-(phenylthio)-, monohydrochloride
CID 215578
Acetamide, N-(2-(diethylamino)ethyl)-2-(phenylthio)-, monohydrochloride
CID 215580

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylsulfanylethyl)-1-propyl-1,4-diazepan-5-one?
The IUPAC name of 4-(2-phenylsulfanylethyl)-1-propyl-1,4-diazepan-5-one (CID 24761287) is 4-(2-phenylsulfanylethyl)-1-propyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-(2-phenylsulfanylethyl)-1-propyl-1,4-diazepan-5-one?
The canonical SMILES for 4-(2-phenylsulfanylethyl)-1-propyl-1,4-diazepan-5-one is CCCN1CCC(=O)N(CCSc2ccccc2)CC1.
What is the InChIKey of 4-(2-phenylsulfanylethyl)-1-propyl-1,4-diazepan-5-one?
The InChIKey is DIOITLFDVKVQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-2-9-17-10-8-16(19)18(12-11-17)13-14-20-15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3.
What are the key properties of 4-(2-phenylsulfanylethyl)-1-propyl-1,4-diazepan-5-one?
4-(2-phenylsulfanylethyl)-1-propyl-1,4-diazepan-5-one has a molecular weight of 292.45 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylsulfanylethyl)-1-propyl-1,4-diazepan-5-one is sourced from PubChem (CID 24761287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).