2-(4-methyl-1,4-diazepan-1-yl)-3-phenylsulfanylnaphthalene-1,4-dione

C22H22N2O2S — CID 118505462

IUPAC2-(4-methyl-1,4-diazepan-1-yl)-3-phenylsulfanylnaphthalene-1,4-dione
SMILESCN1CCCN(C2=C(Sc3ccccc3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C22H22N2O2S/c1-23-12-7-13-24(15-14-23)19-20(25)17-10-5-6-11-18(17)21(26)22(19)27-16-8-3-2-4-9-16/h2-6,8-11H,7,12-15H2,1H3
InChIKeyLVWRHOGXKSVXKS-UHFFFAOYSA-N
MW378.50 g/mol
LogP3.71
Rot. Bonds3

About 2-(4-methyl-1,4-diazepan-1-yl)-3-phenylsulfanylnaphthalene-1,4-dione

2-(4-methyl-1,4-diazepan-1-yl)-3-phenylsulfanylnaphthalene-1,4-dione (PubChem CID 118505462) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-(4-methyl-1,4-diazepan-1-yl)-3-phenylsulfanylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(4-methyl-1,4-diazepan-1-yl)-3-phenylsulfanylnaphthalene-1,4-dione
PubChem CID118505462
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name2-(4-methyl-1,4-diazepan-1-yl)-3-phenylsulfanylnaphthalene-1,4-dione
SMILESCN1CCCN(C2=C(Sc3ccccc3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C22H22N2O2S/c1-23-12-7-13-24(15-14-23)19-20(25)17-10-5-6-11-18(17)21(26)22(19)27-16-8-3-2-4-9-16/h2-6,8-11H,7,12-15H2,1H3
InChIKeyLVWRHOGXKSVXKS-UHFFFAOYSA-N
XLogP3.71
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

7-(4-methylpiperazin-1-yl)-6-phenylsulfanylisoquinoline-5,8-dione
CID 118505909
2-(3-methylphenyl)sulfanyl-3-pyrrolidin-1-ylnaphthalene-1,4-dione
CID 163213370
1-(3,5-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-phenylsulfanylpyrrole-2,5-dione
CID 23876620
2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-thiomorpholin-4-ylnaphthalene-1,4-dione
CID 73356813
2-(4-iodophenyl)sulfanyl-3-methylnaphthalene-1,4-dione
CID 102344596
2-(N-methylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione
CID 630410
2-(3,4-difluoroanilino)-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione
CID 46500627
ethane;5-(4-methylpiperazin-1-yl)-2-phenylsulfanylaniline
CID 91542400
2-(N-ethylanilino)-3-pyrrolidin-1-ylnaphthalene-1,4-dione
CID 2847034
(4-methylpiperazin-1-yl)-(2-phenylsulfanylphenyl)methanone
CID 827133
2-(4-methylpiperazin-1-yl)-4-oxo-3H-quinoline-3-carboxylic acid
CID 70365592
1-(4-methyl-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid
CID 106766526

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-3-phenylsulfanylnaphthalene-1,4-dione?
The IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)-3-phenylsulfanylnaphthalene-1,4-dione (CID 118505462) is 2-(4-methyl-1,4-diazepan-1-yl)-3-phenylsulfanylnaphthalene-1,4-dione.
What is the SMILES notation for 2-(4-methyl-1,4-diazepan-1-yl)-3-phenylsulfanylnaphthalene-1,4-dione?
The canonical SMILES for 2-(4-methyl-1,4-diazepan-1-yl)-3-phenylsulfanylnaphthalene-1,4-dione is CN1CCCN(C2=C(Sc3ccccc3)C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-(4-methyl-1,4-diazepan-1-yl)-3-phenylsulfanylnaphthalene-1,4-dione?
The InChIKey is LVWRHOGXKSVXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-23-12-7-13-24(15-14-23)19-20(25)17-10-5-6-11-18(17)21(26)22(19)27-16-8-3-2-4-9-16/h2-6,8-11H,7,12-15H2,1H3.
What are the key properties of 2-(4-methyl-1,4-diazepan-1-yl)-3-phenylsulfanylnaphthalene-1,4-dione?
2-(4-methyl-1,4-diazepan-1-yl)-3-phenylsulfanylnaphthalene-1,4-dione has a molecular weight of 378.50 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,4-diazepan-1-yl)-3-phenylsulfanylnaphthalene-1,4-dione is sourced from PubChem (CID 118505462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).