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

C30H25Br2N7O3S2 — CID 159023280

IUPAC8-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
SMILESBrc1ccc2c(c1)OCCc1sc(-c3nnco3)nc1-2.CC(C)Cn1cnnc1-c1nc2c(s1)CCOc1cc(Br)ccc1-2
InChIInChI=1S/C17H17BrN4OS.C13H8BrN3O2S/c1-10(2)8-22-9-19-21-16(22)17-20-15-12-4-3-11(18)7-13(12)23-6-5-14(15)24-17;14-7-1-2-8-9(5-7)18-4-3-10-11(8)16-13(20-10)12-17-15-6-19-12/h3-4,7,9-10H,5-6,8H2,1-2H3;1-2,5-6H,3-4H2
InChIKeyJTYWPEOFHABDHI-UHFFFAOYSA-N
MW755.52 g/mol
LogP7.98
Rot. Bonds4

About 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

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 (PubChem CID 159023280) has the molecular formula C30H25Br2N7O3S2 and a molecular weight of 755.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID159023280
Molecular FormulaC30H25Br2N7O3S2
Molecular Weight755.52 g/mol
Exact Mass752.98
IUPAC Name8-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
SMILESBrc1ccc2c(c1)OCCc1sc(-c3nnco3)nc1-2.CC(C)Cn1cnnc1-c1nc2c(s1)CCOc1cc(Br)ccc1-2
InChIInChI=1S/C17H17BrN4OS.C13H8BrN3O2S/c1-10(2)8-22-9-19-21-16(22)17-20-15-12-4-3-11(18)7-13(12)23-6-5-14(15)24-17;14-7-1-2-8-9(5-7)18-4-3-10-11(8)16-13(20-10)12-17-15-6-19-12/h3-4,7,9-10H,5-6,8H2,1-2H3;1-2,5-6H,3-4H2
InChIKeyJTYWPEOFHABDHI-UHFFFAOYSA-N
XLogP7.98
TPSA113.87 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.52
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1ccc2c(c1)OCCc1sc(-c3nnco3)nc1-2.CC(C)Cn1cnnc1-c1nc2c(s1)CCOc1cc(Br)ccc1-2.
What is the InChIKey of 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?
The InChIKey is JTYWPEOFHABDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4OS.C13H8BrN3O2S/c1-10(2)8-22-9-19-21-16(22)17-20-15-12-4-3-11(18)7-13(12)23-6-5-14(15)24-17;14-7-1-2-8-9(5-7)18-4-3-10-11(8)16-13(20-10)12-17-15-6-19-12/h3-4,7,9-10H,5-6,8H2,1-2H3;1-2,5-6H,3-4H2.
What are the key properties of 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?
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 has a molecular weight of 755.52 g/mol, XLogP of 7.98, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159023280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).