2-(4-ethoxyphenyl)sulfanyl-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone

C23H30N2O3S — CID 55518199

IUPAC2-(4-ethoxyphenyl)sulfanyl-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCCOc1ccc(SCC(=O)N2CCCN(Cc3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C23H30N2O3S/c1-3-28-21-9-11-22(12-10-21)29-18-23(26)25-14-4-13-24(15-16-25)17-19-5-7-20(27-2)8-6-19/h5-12H,3-4,13-18H2,1-2H3
InChIKeyKRDBFGQLRURANT-UHFFFAOYSA-N
MW414.57 g/mol
LogP3.92
Rot. Bonds8

About 2-(4-ethoxyphenyl)sulfanyl-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone

2-(4-ethoxyphenyl)sulfanyl-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 55518199) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)sulfanyl-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)sulfanyl-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID55518199
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name2-(4-ethoxyphenyl)sulfanyl-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCCOc1ccc(SCC(=O)N2CCCN(Cc3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C23H30N2O3S/c1-3-28-21-9-11-22(12-10-21)29-18-23(26)25-14-4-13-24(15-16-25)17-19-5-7-20(27-2)8-6-19/h5-12H,3-4,13-18H2,1-2H3
InChIKeyKRDBFGQLRURANT-UHFFFAOYSA-N
XLogP3.92
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-ethoxyphenyl)sulfanyl-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-(4-methoxyphenyl)sulfanylethanone
CID 43908594
1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone
CID 55526899
1-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethoxy]phenyl]propan-1-one
CID 46422165
2-(4-ethoxyphenyl)-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 55461138
1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110398874
3-(4-chlorophenoxy)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 55712977
2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 34932262
2-(4-ethoxyphenyl)sulfanyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 55416242
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 35712168
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 43393323
2-(4-ethoxyphenyl)-1-[4-[(2-methylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 139599072
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)sulfanyl-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(4-ethoxyphenyl)sulfanyl-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone (CID 55518199) is 2-(4-ethoxyphenyl)sulfanyl-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(4-ethoxyphenyl)sulfanyl-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(4-ethoxyphenyl)sulfanyl-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone is CCOc1ccc(SCC(=O)N2CCCN(Cc3ccc(OC)cc3)CC2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)sulfanyl-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is KRDBFGQLRURANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-3-28-21-9-11-22(12-10-21)29-18-23(26)25-14-4-13-24(15-16-25)17-19-5-7-20(27-2)8-6-19/h5-12H,3-4,13-18H2,1-2H3.
What are the key properties of 2-(4-ethoxyphenyl)sulfanyl-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
2-(4-ethoxyphenyl)sulfanyl-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 414.57 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)sulfanyl-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 55518199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).