3-[4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C20H17N5O3S2 — CID 146191706

IUPAC3-[4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)N1C2CCC1CN(c1nc3c(-c4nccs4)ccc(-c4nccs4)c3o1)C2
InChIInChI=1S/C20H17N5O3S2/c26-20(27)25-11-1-2-12(25)10-24(9-11)19-23-15-13(17-21-5-7-29-17)3-4-14(16(15)28-19)18-22-6-8-30-18/h3-8,11-12H,1-2,9-10H2,(H,26,27)
InChIKeyOUOKRUDXURAMDE-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.41
Rot. Bonds3

About 3-[4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

3-[4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 146191706) has the molecular formula C20H17N5O3S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-[4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-[4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID146191706
Molecular FormulaC20H17N5O3S2
Molecular Weight439.52 g/mol
Exact Mass439.08
IUPAC Name3-[4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)N1C2CCC1CN(c1nc3c(-c4nccs4)ccc(-c4nccs4)c3o1)C2
InChIInChI=1S/C20H17N5O3S2/c26-20(27)25-11-1-2-12(25)10-24(9-11)19-23-15-13(17-21-5-7-29-17)3-4-14(16(15)28-19)18-22-6-8-30-18/h3-8,11-12H,1-2,9-10H2,(H,26,27)
InChIKeyOUOKRUDXURAMDE-UHFFFAOYSA-N
XLogP4.41
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid 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 3-[4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-[4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 146191706) is 3-[4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-[4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-[4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is O=C(O)N1C2CCC1CN(c1nc3c(-c4nccs4)ccc(-c4nccs4)c3o1)C2.
What is the InChIKey of 3-[4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is OUOKRUDXURAMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S2/c26-20(27)25-11-1-2-12(25)10-24(9-11)19-23-15-13(17-21-5-7-29-17)3-4-14(16(15)28-19)18-22-6-8-30-18/h3-8,11-12H,1-2,9-10H2,(H,26,27).
What are the key properties of 3-[4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
3-[4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 439.52 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 146191706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).