3-phenyl-1-(2-thiophen-2-ylethyl)-1,4-diazepane

C17H22N2S — CID 64859407

IUPAC3-phenyl-1-(2-thiophen-2-ylethyl)-1,4-diazepane
SMILESc1ccc(C2CN(CCc3cccs3)CCCN2)cc1
InChIInChI=1S/C17H22N2S/c1-2-6-15(7-3-1)17-14-19(11-5-10-18-17)12-9-16-8-4-13-20-16/h1-4,6-8,13,17-18H,5,9-12,14H2
InChIKeyVPIGMPVIZOBAHM-UHFFFAOYSA-N
MW286.44 g/mol
LogP3.33
Rot. Bonds4

About 3-phenyl-1-(2-thiophen-2-ylethyl)-1,4-diazepane

3-phenyl-1-(2-thiophen-2-ylethyl)-1,4-diazepane (PubChem CID 64859407) has the molecular formula C17H22N2S and a molecular weight of 286.44 g/mol. Its IUPAC name is 3-phenyl-1-(2-thiophen-2-ylethyl)-1,4-diazepane.

Molecular Properties

Compound Name3-phenyl-1-(2-thiophen-2-ylethyl)-1,4-diazepane
PubChem CID64859407
Molecular FormulaC17H22N2S
Molecular Weight286.44 g/mol
Exact Mass286.15
IUPAC Name3-phenyl-1-(2-thiophen-2-ylethyl)-1,4-diazepane
SMILESc1ccc(C2CN(CCc3cccs3)CCCN2)cc1
InChIInChI=1S/C17H22N2S/c1-2-6-15(7-3-1)17-14-19(11-5-10-18-17)12-9-16-8-4-13-20-16/h1-4,6-8,13,17-18H,5,9-12,14H2
InChIKeyVPIGMPVIZOBAHM-UHFFFAOYSA-N
XLogP3.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-phenyl-1-(2-thiophen-2-ylethyl)piperazine
CID 64831892
3-[2-(3-phenyl-1,4-diazepan-1-yl)ethyl]-1,2,4-oxadiazole
CID 106408941
1-[2-(1-methylimidazol-2-yl)ethyl]-3-phenyl-1,4-diazepane
CID 114532416
5-[(3-phenyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole
CID 112644967
1-(2,2-dimethylpropyl)-3-phenyl-1,4-diazepane
CID 64944001
3-phenyl-1-(pyridin-4-ylmethyl)-1,4-diazepane
CID 64857270
3-cyclohexyl-1-(2-thiophen-2-ylethyl)piperazine
CID 64833084
1-[(5-bromothiophen-2-yl)methyl]-3-phenyl-1,4-diazepane
CID 64857076
1-(cyclohexylmethyl)-3-phenyl-1,4-diazepane
CID 64857077
1-[(1-methylpiperidin-4-yl)methyl]-3-phenyl-1,4-diazepane
CID 64948938
1-[2-(3-methylbutoxy)ethyl]-3-phenyl-1,4-diazepane
CID 64859236
3-phenyl-1-(2-propylsulfonylethyl)-1,4-diazepane
CID 106733330

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-(2-thiophen-2-ylethyl)-1,4-diazepane?
The IUPAC name of 3-phenyl-1-(2-thiophen-2-ylethyl)-1,4-diazepane (CID 64859407) is 3-phenyl-1-(2-thiophen-2-ylethyl)-1,4-diazepane.
What is the SMILES notation for 3-phenyl-1-(2-thiophen-2-ylethyl)-1,4-diazepane?
The canonical SMILES for 3-phenyl-1-(2-thiophen-2-ylethyl)-1,4-diazepane is c1ccc(C2CN(CCc3cccs3)CCCN2)cc1.
What is the InChIKey of 3-phenyl-1-(2-thiophen-2-ylethyl)-1,4-diazepane?
The InChIKey is VPIGMPVIZOBAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2S/c1-2-6-15(7-3-1)17-14-19(11-5-10-18-17)12-9-16-8-4-13-20-16/h1-4,6-8,13,17-18H,5,9-12,14H2.
What are the key properties of 3-phenyl-1-(2-thiophen-2-ylethyl)-1,4-diazepane?
3-phenyl-1-(2-thiophen-2-ylethyl)-1,4-diazepane has a molecular weight of 286.44 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-(2-thiophen-2-ylethyl)-1,4-diazepane is sourced from PubChem (CID 64859407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).