1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane

C18H24N2O2S — CID 3702871

IUPAC1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane
SMILESCOc1ccc(OC)c(C(c2cccs2)N2CCCNCC2)c1
InChIInChI=1S/C18H24N2O2S/c1-21-14-6-7-16(22-2)15(13-14)18(17-5-3-12-23-17)20-10-4-8-19-9-11-20/h3,5-7,12-13,18-19H,4,8-11H2,1-2H3
InChIKeyJVCLJGXKNIFDKW-UHFFFAOYSA-N
MW332.47 g/mol
LogP3.15
Rot. Bonds5

About 1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane

1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane (PubChem CID 3702871) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane
PubChem CID3702871
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane
SMILESCOc1ccc(OC)c(C(c2cccs2)N2CCCNCC2)c1
InChIInChI=1S/C18H24N2O2S/c1-21-14-6-7-16(22-2)15(13-14)18(17-5-3-12-23-17)20-10-4-8-19-9-11-20/h3,5-7,12-13,18-19H,4,8-11H2,1-2H3
InChIKeyJVCLJGXKNIFDKW-UHFFFAOYSA-N
XLogP3.15
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,5-dimethoxyphenyl)-(5-ethylthiophen-2-yl)methyl]-1,4-diazepane
CID 3501373
1-[(5-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3847028
1-[(R)-(4-methoxy-2-methylphenyl)-thiophen-2-ylmethyl]piperazine
CID 171282621
1-[(R)-(2-methoxy-5-propan-2-ylphenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171284248
1-[(R)-(4-methoxy-2-methylphenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171282622
1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane
CID 4264818
1-[1-(2,5-dimethoxyphenyl)ethyl]-1,4-diazepane
CID 3724554
1-[(3-fluoro-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3501372
1-[(3-ethoxy-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3746492
1-[(3,4-dichlorophenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3260597
1-[(2,5-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3778741
1-[(2,5-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperazine
CID 5234749

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane?
The IUPAC name of 1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane (CID 3702871) is 1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane?
The canonical SMILES for 1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane is COc1ccc(OC)c(C(c2cccs2)N2CCCNCC2)c1.
What is the InChIKey of 1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane?
The InChIKey is JVCLJGXKNIFDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-21-14-6-7-16(22-2)15(13-14)18(17-5-3-12-23-17)20-10-4-8-19-9-11-20/h3,5-7,12-13,18-19H,4,8-11H2,1-2H3.
What are the key properties of 1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane?
1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane has a molecular weight of 332.47 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane is sourced from PubChem (CID 3702871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).