2-N-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2-methylpropane-1,2-diamine;hydrobromide

C15H19Br2N3OS — CID 86652327

IUPAC2-N-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2-methylpropane-1,2-diamine;hydrobromide
SMILESBr.CC(C)(CN)Nc1nc2c(s1)CCOc1cc(Br)ccc1-2
InChIInChI=1S/C15H18BrN3OS.BrH/c1-15(2,8-17)19-14-18-13-10-4-3-9(16)7-11(10)20-6-5-12(13)21-14;/h3-4,7H,5-6,8,17H2,1-2H3,(H,18,19);1H
InChIKeyFSVIUOFALDUCAH-UHFFFAOYSA-N
MW449.21 g/mol
LogP4.23
Rot. Bonds3

About 2-N-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2-methylpropane-1,2-diamine;hydrobromide

2-N-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2-methylpropane-1,2-diamine;hydrobromide (PubChem CID 86652327) has the molecular formula C15H19Br2N3OS and a molecular weight of 449.21 g/mol. Its IUPAC name is 2-N-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2-methylpropane-1,2-diamine;hydrobromide.

Molecular Properties

Compound Name2-N-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2-methylpropane-1,2-diamine;hydrobromide
PubChem CID86652327
Molecular FormulaC15H19Br2N3OS
Molecular Weight449.21 g/mol
Exact Mass446.96
IUPAC Name2-N-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2-methylpropane-1,2-diamine;hydrobromide
SMILESBr.CC(C)(CN)Nc1nc2c(s1)CCOc1cc(Br)ccc1-2
InChIInChI=1S/C15H18BrN3OS.BrH/c1-15(2,8-17)19-14-18-13-10-4-3-9(16)7-11(10)20-6-5-12(13)21-14;/h3-4,7H,5-6,8,17H2,1-2H3,(H,18,19);1H
InChIKeyFSVIUOFALDUCAH-UHFFFAOYSA-N
XLogP4.23
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.21
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2-methylpropane-1,2-diamine;hydrobromide?
The IUPAC name of 2-N-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2-methylpropane-1,2-diamine;hydrobromide (CID 86652327) is 2-N-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2-methylpropane-1,2-diamine;hydrobromide.
What is the SMILES notation for 2-N-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2-methylpropane-1,2-diamine;hydrobromide?
The canonical SMILES for 2-N-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2-methylpropane-1,2-diamine;hydrobromide is Br.CC(C)(CN)Nc1nc2c(s1)CCOc1cc(Br)ccc1-2.
What is the InChIKey of 2-N-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2-methylpropane-1,2-diamine;hydrobromide?
The InChIKey is FSVIUOFALDUCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3OS.BrH/c1-15(2,8-17)19-14-18-13-10-4-3-9(16)7-11(10)20-6-5-12(13)21-14;/h3-4,7H,5-6,8,17H2,1-2H3,(H,18,19);1H.
What are the key properties of 2-N-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2-methylpropane-1,2-diamine;hydrobromide?
2-N-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2-methylpropane-1,2-diamine;hydrobromide has a molecular weight of 449.21 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-2-methylpropane-1,2-diamine;hydrobromide is sourced from PubChem (CID 86652327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).