1-(4-methyl-1,4-diazepan-1-yl)-2-phenylsulfanylethanone

C14H20N2OS — CID 6467918

IUPAC1-(4-methyl-1,4-diazepan-1-yl)-2-phenylsulfanylethanone
SMILESCN1CCCN(C(=O)CSc2ccccc2)CC1
InChIInChI=1S/C14H20N2OS/c1-15-8-5-9-16(11-10-15)14(17)12-18-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3
InChIKeyAPFRRPXOMMIPSS-UHFFFAOYSA-N
MW264.39 g/mol
LogP1.94
Rot. Bonds3

About 1-(4-methyl-1,4-diazepan-1-yl)-2-phenylsulfanylethanone

1-(4-methyl-1,4-diazepan-1-yl)-2-phenylsulfanylethanone (PubChem CID 6467918) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 1-(4-methyl-1,4-diazepan-1-yl)-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-(4-methyl-1,4-diazepan-1-yl)-2-phenylsulfanylethanone
PubChem CID6467918
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name1-(4-methyl-1,4-diazepan-1-yl)-2-phenylsulfanylethanone
SMILESCN1CCCN(C(=O)CSc2ccccc2)CC1
InChIInChI=1S/C14H20N2OS/c1-15-8-5-9-16(11-10-15)14(17)12-18-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3
InChIKeyAPFRRPXOMMIPSS-UHFFFAOYSA-N
XLogP1.94
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Azepan-1-yl)-2-(benzenesulfonyl)ethanone
CID 851316
3-(Phenylthio)-1-(1-pyrrolidinyl)-1-propanone
CID 3316051
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
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
4-(2-Phenylsulfanylethyl)-1-propyl-1,4-diazepan-5-one
CID 24761287
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
N-Methyl-N-(2-methyl-1-pyrrolidin-1-ylmethyl-propyl)-2-phenylsulfanyl-acetamide
CID 44337565
2-Phenylsulfanyl-1-(4-prop-2-enylpiperazin-1-yl)ethanone
CID 6468301

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,4-diazepan-1-yl)-2-phenylsulfanylethanone?
The IUPAC name of 1-(4-methyl-1,4-diazepan-1-yl)-2-phenylsulfanylethanone (CID 6467918) is 1-(4-methyl-1,4-diazepan-1-yl)-2-phenylsulfanylethanone.
What is the SMILES notation for 1-(4-methyl-1,4-diazepan-1-yl)-2-phenylsulfanylethanone?
The canonical SMILES for 1-(4-methyl-1,4-diazepan-1-yl)-2-phenylsulfanylethanone is CN1CCCN(C(=O)CSc2ccccc2)CC1.
What is the InChIKey of 1-(4-methyl-1,4-diazepan-1-yl)-2-phenylsulfanylethanone?
The InChIKey is APFRRPXOMMIPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-15-8-5-9-16(11-10-15)14(17)12-18-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3.
What are the key properties of 1-(4-methyl-1,4-diazepan-1-yl)-2-phenylsulfanylethanone?
1-(4-methyl-1,4-diazepan-1-yl)-2-phenylsulfanylethanone has a molecular weight of 264.39 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,4-diazepan-1-yl)-2-phenylsulfanylethanone is sourced from PubChem (CID 6467918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).