[3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C22H21ClN6O2 — CID 90405506

About [3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 90405506) has the molecular formula C22H21ClN6O2 and a molecular weight of 436.90 g/mol. Its IUPAC name is [3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
• PubChem CID: 90405506
• Molecular Formula: C22H21ClN6O2
• Molecular Weight: 436.90 g/mol
• Exact Mass: 436.14
• IUPAC Name: [3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
• SMILES: CC1C(Nc2nc3cc(Cl)ccc3o2)CCCN1C(=O)c1ccccc1-n1nccn1
• InChI: InChI=1S/C22H21ClN6O2/c1-14-17(26-22-27-18-13-15(23)8-9-20(18)31-22)6-4-12-28(14)21(30)16-5-2-3-7-19(16)29-24-10-11-25-29/h2-3,5,7-11,13-14,17H,4,6,12H2,1H3,(H,26,27)
• InChIKey: OINBAOCGCFMUJR-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 89.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.90
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?

The IUPAC name of [3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 90405506) is [3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

What is the SMILES notation for [3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?

The canonical SMILES for [3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is CC1C(Nc2nc3cc(Cl)ccc3o2)CCCN1C(=O)c1ccccc1-n1nccn1.

What is the InChIKey of [3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?

The InChIKey is OINBAOCGCFMUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O2/c1-14-17(26-22-27-18-13-15(23)8-9-20(18)31-22)6-4-12-28(14)21(30)16-5-2-3-7-19(16)29-24-10-11-25-29/h2-3,5,7-11,13-14,17H,4,6,12H2,1H3,(H,26,27).

What are the key properties of [3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?

[3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 436.90 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(5-chloro-1,3-benzoxazol-2-yl)amino]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 90405506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).