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

C19H20BrN5O2S — CID 58203734

IUPAC8-bromo-2-[2-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
SMILESBrc1ccc2c(c1)OCCc1sc(-c3ncnn3CCN3CCOCC3)nc1-2
InChIInChI=1S/C19H20BrN5O2S/c20-13-1-2-14-15(11-13)27-8-3-16-17(14)23-19(28-16)18-21-12-22-25(18)5-4-24-6-9-26-10-7-24/h1-2,11-12H,3-10H2
InChIKeyNFVXHYKTMZCSHZ-UHFFFAOYSA-N
MW462.37 g/mol
LogP3.10
Rot. Bonds4

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

8-bromo-2-[2-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole (PubChem CID 58203734) has the molecular formula C19H20BrN5O2S and a molecular weight of 462.37 g/mol. Its IUPAC name is 8-bromo-2-[2-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole.

Molecular Properties

Compound Name8-bromo-2-[2-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
PubChem CID58203734
Molecular FormulaC19H20BrN5O2S
Molecular Weight462.37 g/mol
Exact Mass461.05
IUPAC Name8-bromo-2-[2-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
SMILESBrc1ccc2c(c1)OCCc1sc(-c3ncnn3CCN3CCOCC3)nc1-2
InChIInChI=1S/C19H20BrN5O2S/c20-13-1-2-14-15(11-13)27-8-3-16-17(14)23-19(28-16)18-21-12-22-25(18)5-4-24-6-9-26-10-7-24/h1-2,11-12H,3-10H2
InChIKeyNFVXHYKTMZCSHZ-UHFFFAOYSA-N
XLogP3.10
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.37
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-bromo-2-[2-(2-morpholin-4-ylethyl)-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

1-{3-[2-(2-Isopropyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulen-8-yl]-azetidin-1-yl}-2-methyl-propan-2-ol
CID 58203808
2-(2-Propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
CID 53234281
[2-(2-Isopropyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulen-8-yl]-methanol
CID 53234283
2-(2-Isopropyl-2H-[1,2,4]triazol-3-yl)-8-piperidin-4-yl-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulene
CID 58203779
2-{[2-(2-Isopropyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulen-8-ylmethyl]-amino}-ethanol
CID 58203995
2-{3-[2-(2-Isopropyl-2H-[1,2,4]triazol-3-yl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulen-8-yl]-azetidin-1-yl}-ethanol
CID 58204237
5-(4,5-Dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine
CID 53234282
9-Bromo-2-[2-(2,4-difluoro-phenyl)-2H-[1,2,4]triazol-3-yl]-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulene
CID 53234893
9-bromo-2-[4-(2,4-difluoro-phenyl)-4H-[1,2,4]triazol-3-yl]-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulene
CID 57900103
8-Bromo-2-[5-(2,4-difluoro-phenyl)-[1,2,4]-triazol-1-yl]-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulene
CID 57900440
8-Bromo-2-[2-(2,2,2-trifluoro-1-methyl-ethyl)-2H-[1,2,4]triazol-3-yl]-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulene
CID 58203738
8-Bromo-2-[2-(2,2,2-trifluoro-ethyl)-2H-[1,2,4]triazol-3-yl]-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulene
CID 58203849

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-[2-(2-morpholin-4-ylethyl)-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-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole (CID 58203734) is 8-bromo-2-[2-(2-morpholin-4-ylethyl)-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-(2-morpholin-4-ylethyl)-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-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole is Brc1ccc2c(c1)OCCc1sc(-c3ncnn3CCN3CCOCC3)nc1-2.
What is the InChIKey of 8-bromo-2-[2-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The InChIKey is NFVXHYKTMZCSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5O2S/c20-13-1-2-14-15(11-13)27-8-3-16-17(14)23-19(28-16)18-21-12-22-25(18)5-4-24-6-9-26-10-7-24/h1-2,11-12H,3-10H2.
What are the key properties of 8-bromo-2-[2-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
8-bromo-2-[2-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole has a molecular weight of 462.37 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-[2-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole is sourced from PubChem (CID 58203734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).