2-[1-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]azetidin-3-yl]oxypyridine-4-carbonitrile

C16H12N4O5S — CID 122252691

About 2-[1-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]azetidin-3-yl]oxypyridine-4-carbonitrile

2-[1-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]azetidin-3-yl]oxypyridine-4-carbonitrile (PubChem CID 122252691) has the molecular formula C16H12N4O5S and a molecular weight of 372.36 g/mol. Its IUPAC name is 2-[1-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]azetidin-3-yl]oxypyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[1-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]azetidin-3-yl]oxypyridine-4-carbonitrile
• PubChem CID: 122252691
• Molecular Formula: C16H12N4O5S
• Molecular Weight: 372.36 g/mol
• Exact Mass: 372.05
• IUPAC Name: 2-[1-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]azetidin-3-yl]oxypyridine-4-carbonitrile
• SMILES: N#Cc1ccnc(OC2CN(S(=O)(=O)c3ccc4oc(=O)[nH]c4c3)C2)c1
• InChI: InChI=1S/C16H12N4O5S/c17-7-10-3-4-18-15(5-10)24-11-8-20(9-11)26(22,23)12-1-2-14-13(6-12)19-16(21)25-14/h1-6,11H,8-9H2,(H,19,21)
• InChIKey: KYNNJRZLJKVPDJ-UHFFFAOYSA-N
• XLogP: 0.84
• TPSA: 129.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.36
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]azetidin-3-yl]oxypyridine-4-carbonitrile?

The IUPAC name of 2-[1-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]azetidin-3-yl]oxypyridine-4-carbonitrile (CID 122252691) is 2-[1-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]azetidin-3-yl]oxypyridine-4-carbonitrile.

What is the SMILES notation for 2-[1-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]azetidin-3-yl]oxypyridine-4-carbonitrile?

The canonical SMILES for 2-[1-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]azetidin-3-yl]oxypyridine-4-carbonitrile is N#Cc1ccnc(OC2CN(S(=O)(=O)c3ccc4oc(=O)[nH]c4c3)C2)c1.

What is the InChIKey of 2-[1-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]azetidin-3-yl]oxypyridine-4-carbonitrile?

The InChIKey is KYNNJRZLJKVPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O5S/c17-7-10-3-4-18-15(5-10)24-11-8-20(9-11)26(22,23)12-1-2-14-13(6-12)19-16(21)25-14/h1-6,11H,8-9H2,(H,19,21).

What are the key properties of 2-[1-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]azetidin-3-yl]oxypyridine-4-carbonitrile?

2-[1-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]azetidin-3-yl]oxypyridine-4-carbonitrile has a molecular weight of 372.36 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]azetidin-3-yl]oxypyridine-4-carbonitrile is sourced from PubChem (CID 122252691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).