1-[(4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane

C20H26N2OS — CID 4585079

IUPAC1-[(4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(C(c2ccc(SC)cc2)N2CCCNCC2)cc1
InChIInChI=1S/C20H26N2OS/c1-23-18-8-4-16(5-9-18)20(22-14-3-12-21-13-15-22)17-6-10-19(24-2)11-7-17/h4-11,20-21H,3,12-15H2,1-2H3
InChIKeyJKTPNPHIQJGILM-UHFFFAOYSA-N
MW342.51 g/mol
LogP3.80
Rot. Bonds5

About 1-[(4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane

1-[(4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane (PubChem CID 4585079) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane
PubChem CID4585079
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC Name1-[(4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(C(c2ccc(SC)cc2)N2CCCNCC2)cc1
InChIInChI=1S/C20H26N2OS/c1-23-18-8-4-16(5-9-18)20(22-14-3-12-21-13-15-22)17-6-10-19(24-2)11-7-17/h4-11,20-21H,3,12-15H2,1-2H3
InChIKeyJKTPNPHIQJGILM-UHFFFAOYSA-N
XLogP3.80
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperazine
CID 3960727
1-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methyl]-1,4-diazepane
CID 3808845
1-[(4-methoxyphenyl)-phenylmethyl]-1,4-diazepane
CID 3838263
1-[(3,5-dimethylphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane
CID 3798790
1-[(2,6-dimethoxyphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane
CID 5130117
1-[(S)-(4-methylsulfanylphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171281961
1-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methyl]piperazine
CID 3987731
1-[(S)-(4-methoxyphenyl)-phenylmethyl]piperazine
CID 7047760
1-[(4-methylsulfanylphenyl)-naphthalen-2-ylmethyl]piperazine
CID 3348475
1-[(3,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]piperazine
CID 4043380
1-[(5-chlorothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane
CID 4317657
1-[(3,4-dimethoxyphenyl)-(4-methoxyphenyl)methyl]piperazine
CID 3766847

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane (CID 4585079) is 1-[(4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane is COc1ccc(C(c2ccc(SC)cc2)N2CCCNCC2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane?
The InChIKey is JKTPNPHIQJGILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2OS/c1-23-18-8-4-16(5-9-18)20(22-14-3-12-21-13-15-22)17-6-10-19(24-2)11-7-17/h4-11,20-21H,3,12-15H2,1-2H3.
What are the key properties of 1-[(4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane?
1-[(4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane has a molecular weight of 342.51 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 4585079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).