1-(4-acetyl-1,4-diazepan-1-yl)-2-phenyl-2-phenylsulfanylethanone

C21H24N2O2S — CID 75864681

IUPAC1-(4-acetyl-1,4-diazepan-1-yl)-2-phenyl-2-phenylsulfanylethanone
SMILESCC(=O)N1CCCN(C(=O)C(Sc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C21H24N2O2S/c1-17(24)22-13-8-14-23(16-15-22)21(25)20(18-9-4-2-5-10-18)26-19-11-6-3-7-12-19/h2-7,9-12,20H,8,13-16H2,1H3
InChIKeyKIRHFZZUHCQUGK-UHFFFAOYSA-N
MW368.50 g/mol
LogP3.60
Rot. Bonds4

About 1-(4-acetyl-1,4-diazepan-1-yl)-2-phenyl-2-phenylsulfanylethanone

1-(4-acetyl-1,4-diazepan-1-yl)-2-phenyl-2-phenylsulfanylethanone (PubChem CID 75864681) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is 1-(4-acetyl-1,4-diazepan-1-yl)-2-phenyl-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-(4-acetyl-1,4-diazepan-1-yl)-2-phenyl-2-phenylsulfanylethanone
PubChem CID75864681
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name1-(4-acetyl-1,4-diazepan-1-yl)-2-phenyl-2-phenylsulfanylethanone
SMILESCC(=O)N1CCCN(C(=O)C(Sc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C21H24N2O2S/c1-17(24)22-13-8-14-23(16-15-22)21(25)20(18-9-4-2-5-10-18)26-19-11-6-3-7-12-19/h2-7,9-12,20H,8,13-16H2,1H3
InChIKeyKIRHFZZUHCQUGK-UHFFFAOYSA-N
XLogP3.60
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(4-acetylpiperazin-1-yl)-2-phenylsulfanylpropan-1-one
CID 39073895
1-(4-aminopiperidin-1-yl)-2-phenyl-2-phenylsulfanylethanone
CID 119372814
1-[3-(methylamino)piperidin-1-yl]-2-phenyl-2-phenylsulfanylethanone
CID 119487480
(2S)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-phenyl-2-phenylsulfanylethanone
CID 40783173
3-(4-acetyl-1,4-diazepan-1-yl)-3-oxo-2-phenylpropanenitrile
CID 62878066
1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-phenylsulfanylethanone
CID 119409196
1-[4-(2,2-diphenylacetyl)-1,4-diazepan-1-yl]-2,2-diphenylethanone
CID 5069183
(2S)-1-(azepan-1-yl)-2-phenylsulfanylpropan-1-one
CID 28771690
(2S)-1-(4-acetylpiperazin-1-yl)-2-amino-2-phenylethanone
CID 22691647
(2R)-2-phenyl-1-piperidin-1-yl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
CID 93011629
3-fluoro-1-(2-phenyl-2-phenylsulfanylacetyl)pyrrolidine-3-carboxylic acid
CID 119258661
4-methyl-5-[4-[(2R)-2-phenyl-2-phenylsulfanylacetyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one
CID 26262701

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-2-phenyl-2-phenylsulfanylethanone?
The IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-2-phenyl-2-phenylsulfanylethanone (CID 75864681) is 1-(4-acetyl-1,4-diazepan-1-yl)-2-phenyl-2-phenylsulfanylethanone.
What is the SMILES notation for 1-(4-acetyl-1,4-diazepan-1-yl)-2-phenyl-2-phenylsulfanylethanone?
The canonical SMILES for 1-(4-acetyl-1,4-diazepan-1-yl)-2-phenyl-2-phenylsulfanylethanone is CC(=O)N1CCCN(C(=O)C(Sc2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-acetyl-1,4-diazepan-1-yl)-2-phenyl-2-phenylsulfanylethanone?
The InChIKey is KIRHFZZUHCQUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-17(24)22-13-8-14-23(16-15-22)21(25)20(18-9-4-2-5-10-18)26-19-11-6-3-7-12-19/h2-7,9-12,20H,8,13-16H2,1H3.
What are the key properties of 1-(4-acetyl-1,4-diazepan-1-yl)-2-phenyl-2-phenylsulfanylethanone?
1-(4-acetyl-1,4-diazepan-1-yl)-2-phenyl-2-phenylsulfanylethanone has a molecular weight of 368.50 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-1,4-diazepan-1-yl)-2-phenyl-2-phenylsulfanylethanone is sourced from PubChem (CID 75864681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).