8-bromo-N-tert-butyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-amine

C15H17BrN2OS — CID 87254055

IUPAC8-bromo-N-tert-butyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-amine
SMILESCC(C)(C)Nc1nc2c(s1)CCOc1cc(Br)ccc1-2
InChIInChI=1S/C15H17BrN2OS/c1-15(2,3)18-14-17-13-10-5-4-9(16)8-11(10)19-7-6-12(13)20-14/h4-5,8H,6-7H2,1-3H3,(H,17,18)
InChIKeyLFNYFBSDPGICBL-UHFFFAOYSA-N
MW353.29 g/mol
LogP4.72
Rot. Bonds1

About 8-bromo-N-tert-butyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-amine

8-bromo-N-tert-butyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-amine (PubChem CID 87254055) has the molecular formula C15H17BrN2OS and a molecular weight of 353.29 g/mol. Its IUPAC name is 8-bromo-N-tert-butyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-amine.

Molecular Properties

Compound Name8-bromo-N-tert-butyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-amine
PubChem CID87254055
Molecular FormulaC15H17BrN2OS
Molecular Weight353.29 g/mol
Exact Mass352.02
IUPAC Name8-bromo-N-tert-butyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-amine
SMILESCC(C)(C)Nc1nc2c(s1)CCOc1cc(Br)ccc1-2
InChIInChI=1S/C15H17BrN2OS/c1-15(2,3)18-14-17-13-10-5-4-9(16)8-11(10)19-7-6-12(13)20-14/h4-5,8H,6-7H2,1-3H3,(H,17,18)
InChIKeyLFNYFBSDPGICBL-UHFFFAOYSA-N
XLogP4.72
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-tert-butyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-amine?
The IUPAC name of 8-bromo-N-tert-butyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-amine (CID 87254055) is 8-bromo-N-tert-butyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-amine.
What is the SMILES notation for 8-bromo-N-tert-butyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-amine?
The canonical SMILES for 8-bromo-N-tert-butyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-amine is CC(C)(C)Nc1nc2c(s1)CCOc1cc(Br)ccc1-2.
What is the InChIKey of 8-bromo-N-tert-butyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-amine?
The InChIKey is LFNYFBSDPGICBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2OS/c1-15(2,3)18-14-17-13-10-5-4-9(16)8-11(10)19-7-6-12(13)20-14/h4-5,8H,6-7H2,1-3H3,(H,17,18).
What are the key properties of 8-bromo-N-tert-butyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-amine?
8-bromo-N-tert-butyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-amine has a molecular weight of 353.29 g/mol, XLogP of 4.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-tert-butyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-amine is sourced from PubChem (CID 87254055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).