1-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]ethanone;hydrochloride

C20H20ClF3N4OS — CID 24734629

IUPAC1-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]ethanone;hydrochloride
SMILESCC(=O)N1CCCN(c2ncc(-c3ccsc3)c3nc(C(F)(F)F)ccc23)CC1.Cl
InChIInChI=1S/C20H19F3N4OS.ClH/c1-13(28)26-6-2-7-27(9-8-26)19-15-3-4-17(20(21,22)23)25-18(15)16(11-24-19)14-5-10-29-12-14;/h3-5,10-12H,2,6-9H2,1H3;1H
InChIKeyFXICAHAVZUBXBI-UHFFFAOYSA-N
MW456.92 g/mol
LogP4.86
Rot. Bonds2

About 1-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]ethanone;hydrochloride

1-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]ethanone;hydrochloride (PubChem CID 24734629) has the molecular formula C20H20ClF3N4OS and a molecular weight of 456.92 g/mol. Its IUPAC name is 1-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]ethanone;hydrochloride
PubChem CID24734629
Molecular FormulaC20H20ClF3N4OS
Molecular Weight456.92 g/mol
Exact Mass456.10
IUPAC Name1-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]ethanone;hydrochloride
SMILESCC(=O)N1CCCN(c2ncc(-c3ccsc3)c3nc(C(F)(F)F)ccc23)CC1.Cl
InChIInChI=1S/C20H19F3N4OS.ClH/c1-13(28)26-6-2-7-27(9-8-26)19-15-3-4-17(20(21,22)23)25-18(15)16(11-24-19)14-5-10-29-12-14;/h3-5,10-12H,2,6-9H2,1H3;1H
InChIKeyFXICAHAVZUBXBI-UHFFFAOYSA-N
XLogP4.86
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.92
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 24734768
(1,5-dimethylpyrazol-3-yl)-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone
CID 24734638
N-(3-fluorophenyl)-4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepane-1-carboxamide
CID 24734643
N-(3-methoxyphenyl)-4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepane-1-carboxamide
CID 24734644
1,2-oxazol-5-yl-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]methanone
CID 24734599
N-[2-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]ethyl]acetamide
CID 24735957
5-piperazin-1-yl-8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridine
CID 24734609
N-(3-fluorophenyl)-4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxamide
CID 24734605
cyclopropyl-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone
CID 24734770
(4-fluorophenyl)-[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone
CID 24734771
N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]ethanamine;hydrochloride
CID 24735951
[4-[8-phenyl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 24734739

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]ethanone;hydrochloride?
The IUPAC name of 1-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]ethanone;hydrochloride (CID 24734629) is 1-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]ethanone;hydrochloride is CC(=O)N1CCCN(c2ncc(-c3ccsc3)c3nc(C(F)(F)F)ccc23)CC1.Cl.
What is the InChIKey of 1-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]ethanone;hydrochloride?
The InChIKey is FXICAHAVZUBXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4OS.ClH/c1-13(28)26-6-2-7-27(9-8-26)19-15-3-4-17(20(21,22)23)25-18(15)16(11-24-19)14-5-10-29-12-14;/h3-5,10-12H,2,6-9H2,1H3;1H.
What are the key properties of 1-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]ethanone;hydrochloride?
1-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]ethanone;hydrochloride has a molecular weight of 456.92 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 24734629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).