1-[(2,5-dimethoxyphenyl)-(5-ethylthiophen-2-yl)methyl]-1,4-diazepane

C20H28N2O2S — CID 3501373

IUPAC1-[(2,5-dimethoxyphenyl)-(5-ethylthiophen-2-yl)methyl]-1,4-diazepane
SMILESCCc1ccc(C(c2cc(OC)ccc2OC)N2CCCNCC2)s1
InChIInChI=1S/C20H28N2O2S/c1-4-16-7-9-19(25-16)20(22-12-5-10-21-11-13-22)17-14-15(23-2)6-8-18(17)24-3/h6-9,14,20-21H,4-5,10-13H2,1-3H3
InChIKeyYRCCDQAXFLHCRR-UHFFFAOYSA-N
MW360.52 g/mol
LogP3.71
Rot. Bonds6

About 1-[(2,5-dimethoxyphenyl)-(5-ethylthiophen-2-yl)methyl]-1,4-diazepane

1-[(2,5-dimethoxyphenyl)-(5-ethylthiophen-2-yl)methyl]-1,4-diazepane (PubChem CID 3501373) has the molecular formula C20H28N2O2S and a molecular weight of 360.52 g/mol. Its IUPAC name is 1-[(2,5-dimethoxyphenyl)-(5-ethylthiophen-2-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2,5-dimethoxyphenyl)-(5-ethylthiophen-2-yl)methyl]-1,4-diazepane
PubChem CID3501373
Molecular FormulaC20H28N2O2S
Molecular Weight360.52 g/mol
Exact Mass360.19
IUPAC Name1-[(2,5-dimethoxyphenyl)-(5-ethylthiophen-2-yl)methyl]-1,4-diazepane
SMILESCCc1ccc(C(c2cc(OC)ccc2OC)N2CCCNCC2)s1
InChIInChI=1S/C20H28N2O2S/c1-4-16-7-9-19(25-16)20(22-12-5-10-21-11-13-22)17-14-15(23-2)6-8-18(17)24-3/h6-9,14,20-21H,4-5,10-13H2,1-3H3
InChIKeyYRCCDQAXFLHCRR-UHFFFAOYSA-N
XLogP3.71
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5-chloro-2-methoxyphenyl)-(5-ethylthiophen-2-yl)methyl]-1,4-diazepane
CID 3526751
1-[(5-ethylthiophen-2-yl)-(2-methoxyphenyl)methyl]-1,4-diazepane
CID 3831048
1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3702871
1-[(5-ethylthiophen-2-yl)-(4-methoxyphenyl)methyl]piperazine
CID 3902292
1-[(5-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3847028
1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane
CID 4264818
1-[1-(2,5-dimethoxyphenyl)ethyl]-1,4-diazepane
CID 3724554
1-[(3,4-dichlorophenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3260597
1-[(2,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3832426
1-[(5-bromothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]piperazine
CID 3835011
1-[(5-bromo-2-ethoxyphenyl)-(2,5-dimethoxyphenyl)methyl]piperazine
CID 3428738
1-[(2,5-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperazine
CID 5234749

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethoxyphenyl)-(5-ethylthiophen-2-yl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(2,5-dimethoxyphenyl)-(5-ethylthiophen-2-yl)methyl]-1,4-diazepane (CID 3501373) is 1-[(2,5-dimethoxyphenyl)-(5-ethylthiophen-2-yl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2,5-dimethoxyphenyl)-(5-ethylthiophen-2-yl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(2,5-dimethoxyphenyl)-(5-ethylthiophen-2-yl)methyl]-1,4-diazepane is CCc1ccc(C(c2cc(OC)ccc2OC)N2CCCNCC2)s1.
What is the InChIKey of 1-[(2,5-dimethoxyphenyl)-(5-ethylthiophen-2-yl)methyl]-1,4-diazepane?
The InChIKey is YRCCDQAXFLHCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2S/c1-4-16-7-9-19(25-16)20(22-12-5-10-21-11-13-22)17-14-15(23-2)6-8-18(17)24-3/h6-9,14,20-21H,4-5,10-13H2,1-3H3.
What are the key properties of 1-[(2,5-dimethoxyphenyl)-(5-ethylthiophen-2-yl)methyl]-1,4-diazepane?
1-[(2,5-dimethoxyphenyl)-(5-ethylthiophen-2-yl)methyl]-1,4-diazepane has a molecular weight of 360.52 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethoxyphenyl)-(5-ethylthiophen-2-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 3501373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).