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

C19H25FN2O2S — CID 5173894

IUPAC1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane
SMILESCOc1cc(F)c(CN2CCCN(Cc3ccsc3)CC2)cc1OC
InChIInChI=1S/C19H25FN2O2S/c1-23-18-10-16(17(20)11-19(18)24-2)13-22-6-3-5-21(7-8-22)12-15-4-9-25-14-15/h4,9-11,14H,3,5-8,12-13H2,1-2H3
InChIKeyZBZBNICUWGULFH-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.61
Rot. Bonds6

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

1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane (PubChem CID 5173894) has the molecular formula C19H25FN2O2S and a molecular weight of 364.49 g/mol. Its IUPAC name is 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane
PubChem CID5173894
Molecular FormulaC19H25FN2O2S
Molecular Weight364.49 g/mol
Exact Mass364.16
IUPAC Name1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane
SMILESCOc1cc(F)c(CN2CCCN(Cc3ccsc3)CC2)cc1OC
InChIInChI=1S/C19H25FN2O2S/c1-23-18-10-16(17(20)11-19(18)24-2)13-22-6-3-5-21(7-8-22)12-15-4-9-25-14-15/h4,9-11,14H,3,5-8,12-13H2,1-2H3
InChIKeyZBZBNICUWGULFH-UHFFFAOYSA-N
XLogP3.61
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane
CID 56890611
1-(thiophen-3-ylmethyl)azetidine
CID 131087701
1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
CID 23904287
1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(thiophen-3-ylmethyl)-1,4-diazepane
CID 3866989
6,7-dimethoxy-2-(thiophen-3-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 3772747
1-[(4-fluorophenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine
CID 1126262
(2-fluoro-4-methoxyphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 9181646
1-[(3-methylthiophen-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane
CID 23961062
1-(thiophen-3-ylmethyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane
CID 74229094
1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]-2-(2,3,4-trimethoxyphenyl)ethanone
CID 9182130
1-[(5-ethylfuran-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane
CID 3343047
1-benzyl-4-[(2-methoxyphenyl)methyl]-1,4-diazepane
CID 112808306

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane?
The IUPAC name of 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane (CID 5173894) is 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane?
The canonical SMILES for 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane is COc1cc(F)c(CN2CCCN(Cc3ccsc3)CC2)cc1OC.
What is the InChIKey of 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane?
The InChIKey is ZBZBNICUWGULFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O2S/c1-23-18-10-16(17(20)11-19(18)24-2)13-22-6-3-5-21(7-8-22)12-15-4-9-25-14-15/h4,9-11,14H,3,5-8,12-13H2,1-2H3.
What are the key properties of 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane?
1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane has a molecular weight of 364.49 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 5173894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).