3-(7-bromo-5-methylsulfanyl-1,3-benzoxazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid

C16H18BrN3O3S — CID 146216236

IUPAC3-(7-bromo-5-methylsulfanyl-1,3-benzoxazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESCSc1cc(Br)c2oc(N3CC4CCCC(C3)N4C(=O)O)nc2c1
InChIInChI=1S/C16H18BrN3O3S/c1-24-11-5-12(17)14-13(6-11)18-15(23-14)19-7-9-3-2-4-10(8-19)20(9)16(21)22/h5-6,9-10H,2-4,7-8H2,1H3,(H,21,22)
InChIKeyIKWINKSWJPRQNF-UHFFFAOYSA-N
MW412.31 g/mol
LogP4.03
Rot. Bonds2

About 3-(7-bromo-5-methylsulfanyl-1,3-benzoxazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid

3-(7-bromo-5-methylsulfanyl-1,3-benzoxazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid (PubChem CID 146216236) has the molecular formula C16H18BrN3O3S and a molecular weight of 412.31 g/mol. Its IUPAC name is 3-(7-bromo-5-methylsulfanyl-1,3-benzoxazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid.

Molecular Properties

Compound Name3-(7-bromo-5-methylsulfanyl-1,3-benzoxazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
PubChem CID146216236
Molecular FormulaC16H18BrN3O3S
Molecular Weight412.31 g/mol
Exact Mass411.03
IUPAC Name3-(7-bromo-5-methylsulfanyl-1,3-benzoxazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESCSc1cc(Br)c2oc(N3CC4CCCC(C3)N4C(=O)O)nc2c1
InChIInChI=1S/C16H18BrN3O3S/c1-24-11-5-12(17)14-13(6-11)18-15(23-14)19-7-9-3-2-4-10(8-19)20(9)16(21)22/h5-6,9-10H,2-4,7-8H2,1H3,(H,21,22)
InChIKeyIKWINKSWJPRQNF-UHFFFAOYSA-N
XLogP4.03
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(7-bromo-5-methylsulfanyl-1,3-benzoxazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid with MolForge

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Related Compounds

3-[7-bromo-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
CID 146192157
3-[7-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
CID 146191794
3-[7-bromo-5-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 146191874
tert-butyl 3-[5-methylsulfanyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 142396440
3-(7-bromo-4-methoxy-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 146191667
tert-butyl 3-(7-bromo-5-methoxy-1,3-benzoxazol-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142396644
tert-butyl 3-[7-bromo-5-(2,2,2-trifluoroethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 142396247
3-[5-(1-hydroxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 146192174
7-[7-bromo-5-chloro-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
CID 146192141
3-[7-bromo-4-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 146192225
3-[5-(morpholine-4-carbonyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 146191724
3-[5-chloro-7-pyridin-2-yl-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
CID 146191728

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-5-methylsulfanyl-1,3-benzoxazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid?
The IUPAC name of 3-(7-bromo-5-methylsulfanyl-1,3-benzoxazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid (CID 146216236) is 3-(7-bromo-5-methylsulfanyl-1,3-benzoxazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid.
What is the SMILES notation for 3-(7-bromo-5-methylsulfanyl-1,3-benzoxazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid?
The canonical SMILES for 3-(7-bromo-5-methylsulfanyl-1,3-benzoxazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid is CSc1cc(Br)c2oc(N3CC4CCCC(C3)N4C(=O)O)nc2c1.
What is the InChIKey of 3-(7-bromo-5-methylsulfanyl-1,3-benzoxazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid?
The InChIKey is IKWINKSWJPRQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O3S/c1-24-11-5-12(17)14-13(6-11)18-15(23-14)19-7-9-3-2-4-10(8-19)20(9)16(21)22/h5-6,9-10H,2-4,7-8H2,1H3,(H,21,22).
What are the key properties of 3-(7-bromo-5-methylsulfanyl-1,3-benzoxazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid?
3-(7-bromo-5-methylsulfanyl-1,3-benzoxazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid has a molecular weight of 412.31 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-5-methylsulfanyl-1,3-benzoxazol-2-yl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid is sourced from PubChem (CID 146216236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).