8-bromo-2-[2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole

C19H20BrN5OS — CID 58204111

IUPAC8-bromo-2-[2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
SMILESCN1CCC(n2ncnc2-c2nc3c(s2)CCOc2cc(Br)ccc2-3)CC1
InChIInChI=1S/C19H20BrN5OS/c1-24-7-4-13(5-8-24)25-18(21-11-22-25)19-23-17-14-3-2-12(20)10-15(14)26-9-6-16(17)27-19/h2-3,10-11,13H,4-9H2,1H3
InChIKeySQSSYVAHDRVTHQ-UHFFFAOYSA-N
MW446.37 g/mol
LogP4.03
Rot. Bonds2

About 8-bromo-2-[2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole

8-bromo-2-[2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole (PubChem CID 58204111) has the molecular formula C19H20BrN5OS and a molecular weight of 446.37 g/mol. Its IUPAC name is 8-bromo-2-[2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole.

Molecular Properties

Compound Name8-bromo-2-[2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
PubChem CID58204111
Molecular FormulaC19H20BrN5OS
Molecular Weight446.37 g/mol
Exact Mass445.06
IUPAC Name8-bromo-2-[2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
SMILESCN1CCC(n2ncnc2-c2nc3c(s2)CCOc2cc(Br)ccc2-3)CC1
InChIInChI=1S/C19H20BrN5OS/c1-24-7-4-13(5-8-24)25-18(21-11-22-25)19-23-17-14-3-2-12(20)10-15(14)26-9-6-16(17)27-19/h2-3,10-11,13H,4-9H2,1H3
InChIKeySQSSYVAHDRVTHQ-UHFFFAOYSA-N
XLogP4.03
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.37
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-bromo-2-[2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole with MolForge

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Related Compounds

2-[4-[5-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1,2,4-triazol-1-yl]piperidin-1-yl]ethoxy-tert-butyl-dimethylsilane
CID 58203866
3-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-5,5-dimethylimidazolidine-2,4-dione
CID 67061263
12-bromo-4-(2-ethyl-1,2,4-triazol-3-yl)-9-oxa-5-thia-3,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaene
CID 71202401
4-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2,5-dimethyl-1,2,4-triazol-3-one
CID 67050588
8-bromo-N-tert-butyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-amine
CID 87254055
8-bromo-2-[4-(2-chlorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
CID 53234892
8-ethenyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole;2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carbaldehyde
CID 162010275
[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methanamine
CID 58204016
2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]piperidin-1-yl]propanamide
CID 123910802
3-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-4,4-dimethyl-1,3-oxazolidin-2-one
CID 58203885
8-bromo-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole;8-bromo-2-(1,3,4-oxadiazol-2-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
CID 159023280
N-methyl-2-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]azetidin-1-yl]ethanesulfonamide
CID 58203980

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-[2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The IUPAC name of 8-bromo-2-[2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole (CID 58204111) is 8-bromo-2-[2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole.
What is the SMILES notation for 8-bromo-2-[2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The canonical SMILES for 8-bromo-2-[2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole is CN1CCC(n2ncnc2-c2nc3c(s2)CCOc2cc(Br)ccc2-3)CC1.
What is the InChIKey of 8-bromo-2-[2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The InChIKey is SQSSYVAHDRVTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5OS/c1-24-7-4-13(5-8-24)25-18(21-11-22-25)19-23-17-14-3-2-12(20)10-15(14)26-9-6-16(17)27-19/h2-3,10-11,13H,4-9H2,1H3.
What are the key properties of 8-bromo-2-[2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
8-bromo-2-[2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole has a molecular weight of 446.37 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-[2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole is sourced from PubChem (CID 58204111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).