1-(4-fluorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane

C16H19FN2S — CID 56900259

IUPAC1-(4-fluorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
SMILESFc1ccc(N2CCCN(Cc3cccs3)CC2)cc1
InChIInChI=1S/C16H19FN2S/c17-14-4-6-15(7-5-14)19-9-2-8-18(10-11-19)13-16-3-1-12-20-16/h1,3-7,12H,2,8-11,13H2
InChIKeyNEGBLSSFGWIJST-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.60
Rot. Bonds3

About 1-(4-fluorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane

1-(4-fluorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane (PubChem CID 56900259) has the molecular formula C16H19FN2S and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
PubChem CID56900259
Molecular FormulaC16H19FN2S
Molecular Weight290.41 g/mol
Exact Mass290.13
IUPAC Name1-(4-fluorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
SMILESFc1ccc(N2CCCN(Cc3cccs3)CC2)cc1
InChIInChI=1S/C16H19FN2S/c17-14-4-6-15(7-5-14)19-9-2-8-18(10-11-19)13-16-3-1-12-20-16/h1,3-7,12H,2,8-11,13H2
InChIKeyNEGBLSSFGWIJST-UHFFFAOYSA-N
XLogP3.60
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane?
The IUPAC name of 1-(4-fluorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane (CID 56900259) is 1-(4-fluorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-(4-fluorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane?
The canonical SMILES for 1-(4-fluorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane is Fc1ccc(N2CCCN(Cc3cccs3)CC2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane?
The InChIKey is NEGBLSSFGWIJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2S/c17-14-4-6-15(7-5-14)19-9-2-8-18(10-11-19)13-16-3-1-12-20-16/h1,3-7,12H,2,8-11,13H2.
What are the key properties of 1-(4-fluorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane?
1-(4-fluorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane has a molecular weight of 290.41 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 56900259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).