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

C16H19FN2S — CID 3756282

IUPAC1-[(2-fluorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane
SMILESFc1ccccc1C(c1cccs1)N1CCCNCC1
InChIInChI=1S/C16H19FN2S/c17-14-6-2-1-5-13(14)16(15-7-3-12-20-15)19-10-4-8-18-9-11-19/h1-3,5-7,12,16,18H,4,8-11H2
InChIKeyWCFNUYNRUXJFDE-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.27
Rot. Bonds3

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

1-[(2-fluorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane (PubChem CID 3756282) has the molecular formula C16H19FN2S and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-fluorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane
PubChem CID3756282
Molecular FormulaC16H19FN2S
Molecular Weight290.41 g/mol
Exact Mass290.13
IUPAC Name1-[(2-fluorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane
SMILESFc1ccccc1C(c1cccs1)N1CCCNCC1
InChIInChI=1S/C16H19FN2S/c17-14-6-2-1-5-13(14)16(15-7-3-12-20-15)19-10-4-8-18-9-11-19/h1-3,5-7,12,16,18H,4,8-11H2
InChIKeyWCFNUYNRUXJFDE-UHFFFAOYSA-N
XLogP3.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(R)-thiophen-2-yl-(2,4,5-trifluorophenyl)methyl]piperazine
CID 171180610
1-[(2,3-dichlorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3844646
1-[(S)-(2-fluoro-5-methylphenyl)-thiophen-2-ylmethyl]piperazine
CID 171175862
3-fluoro-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171175142
2-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride
CID 171287287
1-[(4-chlorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 5096887
1-[(S)-(2-fluoro-5-iodophenyl)-thiophen-2-ylmethyl]piperazine;hydrochloride
CID 171178136
1-[1-(2-fluorophenyl)ethyl]-1,4-diazepane
CID 3818846
1-[(R)-(3-chloro-2-fluorophenyl)-thiophen-2-ylmethyl]piperazine;hydrochloride
CID 171180423
1-[(R)-[2-fluoro-5-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171280132
1-[(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171279064
1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3702871

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane?
The IUPAC name of 1-[(2-fluorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane (CID 3756282) is 1-[(2-fluorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2-fluorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane?
The canonical SMILES for 1-[(2-fluorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane is Fc1ccccc1C(c1cccs1)N1CCCNCC1.
What is the InChIKey of 1-[(2-fluorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane?
The InChIKey is WCFNUYNRUXJFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2S/c17-14-6-2-1-5-13(14)16(15-7-3-12-20-15)19-10-4-8-18-9-11-19/h1-3,5-7,12,16,18H,4,8-11H2.
What are the key properties of 1-[(2-fluorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane?
1-[(2-fluorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane has a molecular weight of 290.41 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)-thiophen-2-ylmethyl]-1,4-diazepane is sourced from PubChem (CID 3756282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).