2-[6-(azetidin-1-yl)-3-pyridinyl]-1,3-benzoxazole-5-carboxylic acid;2-[6-(azetidin-1-yl)-3-pyridinyl]-1,3-benzoxazole-6-carboxylic acid;2-(6-piperidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid

C50H43N9O9 — CID 159221842

IUPAC2-[6-(azetidin-1-yl)-3-pyridinyl]-1,3-benzoxazole-5-carboxylic acid;2-[6-(azetidin-1-yl)-3-pyridinyl]-1,3-benzoxazole-6-carboxylic acid;2-(6-piperidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(N4CCC4)nc3)oc2c1.O=C(O)c1ccc2nc(-c3ccc(N4CCCCC4)nc3)oc2c1.O=C(O)c1ccc2oc(-c3ccc(N4CCC4)nc3)nc2c1
InChIInChI=1S/C18H17N3O3.2C16H13N3O3/c22-18(23)12-4-6-14-15(10-12)24-17(20-14)13-5-7-16(19-11-13)21-8-2-1-3-9-21;20-16(21)10-2-4-13-12(8-10)18-15(22-13)11-3-5-14(17-9-11)19-6-1-7-19;20-16(21)10-2-4-12-13(8-10)22-15(18-12)11-3-5-14(17-9-11)19-6-1-7-19/h4-7,10-11H,1-3,8-9H2,(H,22,23);2*2-5,8-9H,1,6-7H2,(H,20,21)
InChIKeyKRUFIVQQVNZOLD-UHFFFAOYSA-N
MW913.95 g/mol
LogP9.17
Rot. Bonds9

About 2-[6-(azetidin-1-yl)-3-pyridinyl]-1,3-benzoxazole-5-carboxylic acid;2-[6-(azetidin-1-yl)-3-pyridinyl]-1,3-benzoxazole-6-carboxylic acid;2-(6-piperidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid

2-[6-(azetidin-1-yl)-3-pyridinyl]-1,3-benzoxazole-5-carboxylic acid;2-[6-(azetidin-1-yl)-3-pyridinyl]-1,3-benzoxazole-6-carboxylic acid;2-(6-piperidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 159221842) has the molecular formula C50H43N9O9 and a molecular weight of 913.95 g/mol. Its IUPAC name is 2-[6-(azetidin-1-yl)-3-pyridinyl]-1,3-benzoxazole-5-carboxylic acid;2-[6-(azetidin-1-yl)-3-pyridinyl]-1,3-benzoxazole-6-carboxylic acid;2-(6-piperidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[6-(azetidin-1-yl)-3-pyridinyl]-1,3-benzoxazole-5-carboxylic acid;2-[6-(azetidin-1-yl)-3-pyridinyl]-1,3-benzoxazole-6-carboxylic acid;2-(6-piperidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid
PubChem CID159221842
Molecular FormulaC50H43N9O9
Molecular Weight913.95 g/mol
Exact Mass913.32
IUPAC Name2-[6-(azetidin-1-yl)-3-pyridinyl]-1,3-benzoxazole-5-carboxylic acid;2-[6-(azetidin-1-yl)-3-pyridinyl]-1,3-benzoxazole-6-carboxylic acid;2-(6-piperidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(N4CCC4)nc3)oc2c1.O=C(O)c1ccc2nc(-c3ccc(N4CCCCC4)nc3)oc2c1.O=C(O)c1ccc2oc(-c3ccc(N4CCC4)nc3)nc2c1
InChIInChI=1S/C18H17N3O3.2C16H13N3O3/c22-18(23)12-4-6-14-15(10-12)24-17(20-14)13-5-7-16(19-11-13)21-8-2-1-3-9-21;20-16(21)10-2-4-13-12(8-10)18-15(22-13)11-3-5-14(17-9-11)19-6-1-7-19;20-16(21)10-2-4-12-13(8-10)22-15(18-12)11-3-5-14(17-9-11)19-6-1-7-19/h4-7,10-11H,1-3,8-9H2,(H,22,23);2*2-5,8-9H,1,6-7H2,(H,20,21)
InChIKeyKRUFIVQQVNZOLD-UHFFFAOYSA-N
XLogP9.17
TPSA238.38 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.95
LogP ≤ 59.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 2-[6-(azetidin-1-yl)-3-pyridinyl]-1,3-benzoxazole-5-carboxylic acid;2-[6-(azetidin-1-yl)-3-pyridinyl]-1,3-benzoxazole-6-carboxylic acid;2-(6-piperidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(azetidin-1-yl)-3-pyridinyl]-1,3-benzoxazole-5-carboxylic acid;2-[6-(azetidin-1-yl)-3-pyridinyl]-1,3-benzoxazole-6-carboxylic acid;2-(6-piperidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[6-(azetidin-1-yl)-3-pyridinyl]-1,3-benzoxazole-5-carboxylic acid;2-[6-(azetidin-1-yl)-3-pyridinyl]-1,3-benzoxazole-6-carboxylic acid;2-(6-piperidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid (CID 159221842) is 2-[6-(azetidin-1-yl)-3-pyridinyl]-1,3-benzoxazole-5-carboxylic acid;2-[6-(azetidin-1-yl)-3-pyridinyl]-1,3-benzoxazole-6-carboxylic acid;2-(6-piperidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[6-(azetidin-1-yl)-3-pyridinyl]-1,3-benzoxazole-5-carboxylic acid;2-[6-(azetidin-1-yl)-3-pyridinyl]-1,3-benzoxazole-6-carboxylic acid;2-(6-piperidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[6-(azetidin-1-yl)-3-pyridinyl]-1,3-benzoxazole-5-carboxylic acid;2-[6-(azetidin-1-yl)-3-pyridinyl]-1,3-benzoxazole-6-carboxylic acid;2-(6-piperidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid is O=C(O)c1ccc2nc(-c3ccc(N4CCC4)nc3)oc2c1.O=C(O)c1ccc2nc(-c3ccc(N4CCCCC4)nc3)oc2c1.O=C(O)c1ccc2oc(-c3ccc(N4CCC4)nc3)nc2c1.
What is the InChIKey of 2-[6-(azetidin-1-yl)-3-pyridinyl]-1,3-benzoxazole-5-carboxylic acid;2-[6-(azetidin-1-yl)-3-pyridinyl]-1,3-benzoxazole-6-carboxylic acid;2-(6-piperidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is KRUFIVQQVNZOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3.2C16H13N3O3/c22-18(23)12-4-6-14-15(10-12)24-17(20-14)13-5-7-16(19-11-13)21-8-2-1-3-9-21;20-16(21)10-2-4-13-12(8-10)18-15(22-13)11-3-5-14(17-9-11)19-6-1-7-19;20-16(21)10-2-4-12-13(8-10)22-15(18-12)11-3-5-14(17-9-11)19-6-1-7-19/h4-7,10-11H,1-3,8-9H2,(H,22,23);2*2-5,8-9H,1,6-7H2,(H,20,21).
What are the key properties of 2-[6-(azetidin-1-yl)-3-pyridinyl]-1,3-benzoxazole-5-carboxylic acid;2-[6-(azetidin-1-yl)-3-pyridinyl]-1,3-benzoxazole-6-carboxylic acid;2-(6-piperidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid?
2-[6-(azetidin-1-yl)-3-pyridinyl]-1,3-benzoxazole-5-carboxylic acid;2-[6-(azetidin-1-yl)-3-pyridinyl]-1,3-benzoxazole-6-carboxylic acid;2-(6-piperidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 913.95 g/mol, XLogP of 9.17, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(azetidin-1-yl)-3-pyridinyl]-1,3-benzoxazole-5-carboxylic acid;2-[6-(azetidin-1-yl)-3-pyridinyl]-1,3-benzoxazole-6-carboxylic acid;2-(6-piperidin-1-yl-3-pyridinyl)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 159221842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).