(1R,5S)-8-[4-(4,5-dibromoimidazol-1-yl)-1,3-thiazol-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane

C12H12Br2N4OS — CID 146308591

IUPAC(1R,5S)-8-[4-(4,5-dibromoimidazol-1-yl)-1,3-thiazol-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane
SMILESBrc1ncn(-c2csc(N3[C@@H]4CC[C@H]3COC4)n2)c1Br
InChIInChI=1S/C12H12Br2N4OS/c13-10-11(14)17(6-15-10)9-5-20-12(16-9)18-7-1-2-8(18)4-19-3-7/h5-8H,1-4H2/t7-,8+
InChIKeyPBRKRJAOPJFTFO-OCAPTIKFSA-N
MW420.13 g/mol
LogP3.22
Rot. Bonds2

About (1R,5S)-8-[4-(4,5-dibromoimidazol-1-yl)-1,3-thiazol-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane

(1R,5S)-8-[4-(4,5-dibromoimidazol-1-yl)-1,3-thiazol-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane (PubChem CID 146308591) has the molecular formula C12H12Br2N4OS and a molecular weight of 420.13 g/mol. Its IUPAC name is (1R,5S)-8-[4-(4,5-dibromoimidazol-1-yl)-1,3-thiazol-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-8-[4-(4,5-dibromoimidazol-1-yl)-1,3-thiazol-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane
PubChem CID146308591
Molecular FormulaC12H12Br2N4OS
Molecular Weight420.13 g/mol
Exact Mass417.91
IUPAC Name(1R,5S)-8-[4-(4,5-dibromoimidazol-1-yl)-1,3-thiazol-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane
SMILESBrc1ncn(-c2csc(N3[C@@H]4CC[C@H]3COC4)n2)c1Br
InChIInChI=1S/C12H12Br2N4OS/c13-10-11(14)17(6-15-10)9-5-20-12(16-9)18-7-1-2-8(18)4-19-3-7/h5-8H,1-4H2/t7-,8+
InChIKeyPBRKRJAOPJFTFO-OCAPTIKFSA-N
XLogP3.22
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.13
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-[4-(4,5-dibromoimidazol-1-yl)-1,3-thiazol-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-8-[4-(4,5-dibromoimidazol-1-yl)-1,3-thiazol-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane (CID 146308591) is (1R,5S)-8-[4-(4,5-dibromoimidazol-1-yl)-1,3-thiazol-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-8-[4-(4,5-dibromoimidazol-1-yl)-1,3-thiazol-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-8-[4-(4,5-dibromoimidazol-1-yl)-1,3-thiazol-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane is Brc1ncn(-c2csc(N3[C@@H]4CC[C@H]3COC4)n2)c1Br.
What is the InChIKey of (1R,5S)-8-[4-(4,5-dibromoimidazol-1-yl)-1,3-thiazol-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane?
The InChIKey is PBRKRJAOPJFTFO-OCAPTIKFSA-N. The full InChI is InChI=1S/C12H12Br2N4OS/c13-10-11(14)17(6-15-10)9-5-20-12(16-9)18-7-1-2-8(18)4-19-3-7/h5-8H,1-4H2/t7-,8+.
What are the key properties of (1R,5S)-8-[4-(4,5-dibromoimidazol-1-yl)-1,3-thiazol-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane?
(1R,5S)-8-[4-(4,5-dibromoimidazol-1-yl)-1,3-thiazol-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane has a molecular weight of 420.13 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-[4-(4,5-dibromoimidazol-1-yl)-1,3-thiazol-2-yl]-3-oxa-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 146308591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).