3-[4-hydroxy-7-(4-methyl-1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid

C17H16N4O4S — CID 146191861

IUPAC3-[4-hydroxy-7-(4-methyl-1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
SMILESCc1csc(-c2ccc(O)c3nc(N4CC5CC(C4)N5C(=O)O)oc23)n1
InChIInChI=1S/C17H16N4O4S/c1-8-7-26-15(18-8)11-2-3-12(22)13-14(11)25-16(19-13)20-5-9-4-10(6-20)21(9)17(23)24/h2-3,7,9-10,22H,4-6H2,1H3,(H,23,24)
InChIKeyLIDSDDSDYKTFKU-UHFFFAOYSA-N
MW372.41 g/mol
LogP2.91
Rot. Bonds2

About 3-[4-hydroxy-7-(4-methyl-1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid

3-[4-hydroxy-7-(4-methyl-1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid (PubChem CID 146191861) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is 3-[4-hydroxy-7-(4-methyl-1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid.

Molecular Properties

Compound Name3-[4-hydroxy-7-(4-methyl-1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
PubChem CID146191861
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC Name3-[4-hydroxy-7-(4-methyl-1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
SMILESCc1csc(-c2ccc(O)c3nc(N4CC5CC(C4)N5C(=O)O)oc23)n1
InChIInChI=1S/C17H16N4O4S/c1-8-7-26-15(18-8)11-2-3-12(22)13-14(11)25-16(19-13)20-5-9-4-10(6-20)21(9)17(23)24/h2-3,7,9-10,22H,4-6H2,1H3,(H,23,24)
InChIKeyLIDSDDSDYKTFKU-UHFFFAOYSA-N
XLogP2.91
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-7-(4-methyl-1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?
The IUPAC name of 3-[4-hydroxy-7-(4-methyl-1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid (CID 146191861) is 3-[4-hydroxy-7-(4-methyl-1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid.
What is the SMILES notation for 3-[4-hydroxy-7-(4-methyl-1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?
The canonical SMILES for 3-[4-hydroxy-7-(4-methyl-1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid is Cc1csc(-c2ccc(O)c3nc(N4CC5CC(C4)N5C(=O)O)oc23)n1.
What is the InChIKey of 3-[4-hydroxy-7-(4-methyl-1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?
The InChIKey is LIDSDDSDYKTFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S/c1-8-7-26-15(18-8)11-2-3-12(22)13-14(11)25-16(19-13)20-5-9-4-10(6-20)21(9)17(23)24/h2-3,7,9-10,22H,4-6H2,1H3,(H,23,24).
What are the key properties of 3-[4-hydroxy-7-(4-methyl-1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?
3-[4-hydroxy-7-(4-methyl-1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid has a molecular weight of 372.41 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-7-(4-methyl-1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid is sourced from PubChem (CID 146191861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).