1-[(5-fluoro-2-methoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane

C17H21FN2OS — CID 3820279

IUPAC1-[(5-fluoro-2-methoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane
SMILESCOc1ccc(F)cc1C(c1ccsc1)N1CCCNCC1
InChIInChI=1S/C17H21FN2OS/c1-21-16-4-3-14(18)11-15(16)17(13-5-10-22-12-13)20-8-2-6-19-7-9-20/h3-5,10-12,17,19H,2,6-9H2,1H3
InChIKeyKJCBDCABUGWDLP-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.28
Rot. Bonds4

About 1-[(5-fluoro-2-methoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane

1-[(5-fluoro-2-methoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane (PubChem CID 3820279) has the molecular formula C17H21FN2OS and a molecular weight of 320.43 g/mol. Its IUPAC name is 1-[(5-fluoro-2-methoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-fluoro-2-methoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane
PubChem CID3820279
Molecular FormulaC17H21FN2OS
Molecular Weight320.43 g/mol
Exact Mass320.14
IUPAC Name1-[(5-fluoro-2-methoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane
SMILESCOc1ccc(F)cc1C(c1ccsc1)N1CCCNCC1
InChIInChI=1S/C17H21FN2OS/c1-21-16-4-3-14(18)11-15(16)17(13-5-10-22-12-13)20-8-2-6-19-7-9-20/h3-5,10-12,17,19H,2,6-9H2,1H3
InChIKeyKJCBDCABUGWDLP-UHFFFAOYSA-N
XLogP3.28
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-methoxyphenyl)-thiophen-3-ylmethyl]piperazine
CID 4315343
1-[thiophen-3-yl-(2,4,5-trimethoxyphenyl)methyl]piperazine
CID 5129561
1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane
CID 3737760
1-[(5-fluoro-2-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 4538369
1-[(R)-(5-fluoro-2-methylphenyl)-thiophen-3-ylmethyl]piperazine
CID 171179397
1-[(2,3-dimethoxyphenyl)-thiophen-3-ylmethyl]piperazine
CID 3765219
1-[(3,5-dimethylphenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperazine
CID 4202298
1-[1,3-benzodioxol-5-yl-(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepane
CID 3817193
1-[(3-fluorophenyl)-(2-methoxyphenyl)methyl]-1,4-diazepane
CID 3603710
1-[(S)-(2-bromo-4-fluorophenyl)-thiophen-3-ylmethyl]piperazine
CID 171178801
1-[(5-fluoro-2-methoxyphenyl)-pyridin-2-ylmethyl]-1,4-diazepane
CID 4550938
1-[(3-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane
CID 4300406

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2-methoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane?
The IUPAC name of 1-[(5-fluoro-2-methoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane (CID 3820279) is 1-[(5-fluoro-2-methoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane.
What is the SMILES notation for 1-[(5-fluoro-2-methoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane?
The canonical SMILES for 1-[(5-fluoro-2-methoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane is COc1ccc(F)cc1C(c1ccsc1)N1CCCNCC1.
What is the InChIKey of 1-[(5-fluoro-2-methoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane?
The InChIKey is KJCBDCABUGWDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2OS/c1-21-16-4-3-14(18)11-15(16)17(13-5-10-22-12-13)20-8-2-6-19-7-9-20/h3-5,10-12,17,19H,2,6-9H2,1H3.
What are the key properties of 1-[(5-fluoro-2-methoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane?
1-[(5-fluoro-2-methoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane has a molecular weight of 320.43 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-2-methoxyphenyl)-thiophen-3-ylmethyl]-1,4-diazepane is sourced from PubChem (CID 3820279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).