[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(4-methyltriazol-2-yl)phenyl]methanone

C25H27ClN6O2 — CID 129025748

About [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(4-methyltriazol-2-yl)phenyl]methanone

[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(4-methyltriazol-2-yl)phenyl]methanone (PubChem CID 129025748) has the molecular formula C25H27ClN6O2 and a molecular weight of 478.98 g/mol. Its IUPAC name is [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(4-methyltriazol-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(4-methyltriazol-2-yl)phenyl]methanone
• PubChem CID: 129025748
• Molecular Formula: C25H27ClN6O2
• Molecular Weight: 478.98 g/mol
• Exact Mass: 478.19
• IUPAC Name: [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(4-methyltriazol-2-yl)phenyl]methanone
• SMILES: Cc1ccc(-n2ncc(C)n2)c(C(=O)N2CCC[C@@H](C)[C@H]2CNc2nc3ccc(Cl)cc3o2)c1
• InChI: InChI=1S/C25H27ClN6O2/c1-15-6-9-21(32-28-13-17(3)30-32)19(11-15)24(33)31-10-4-5-16(2)22(31)14-27-25-29-20-8-7-18(26)12-23(20)34-25/h6-9,11-13,16,22H,4-5,10,14H2,1-3H3,(H,27,29)/t16-,22-/m1/s1
• InChIKey: VZNFDLGZIYVRCB-OPAMFIHVSA-N
• XLogP: 5.03
• TPSA: 89.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.98
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(4-methyltriazol-2-yl)phenyl]methanone?

The IUPAC name of [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(4-methyltriazol-2-yl)phenyl]methanone (CID 129025748) is [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(4-methyltriazol-2-yl)phenyl]methanone.

What is the SMILES notation for [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(4-methyltriazol-2-yl)phenyl]methanone?

The canonical SMILES for [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(4-methyltriazol-2-yl)phenyl]methanone is Cc1ccc(-n2ncc(C)n2)c(C(=O)N2CCC[C@@H](C)[C@H]2CNc2nc3ccc(Cl)cc3o2)c1.

What is the InChIKey of [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(4-methyltriazol-2-yl)phenyl]methanone?

The InChIKey is VZNFDLGZIYVRCB-OPAMFIHVSA-N. The full InChI is InChI=1S/C25H27ClN6O2/c1-15-6-9-21(32-28-13-17(3)30-32)19(11-15)24(33)31-10-4-5-16(2)22(31)14-27-25-29-20-8-7-18(26)12-23(20)34-25/h6-9,11-13,16,22H,4-5,10,14H2,1-3H3,(H,27,29)/t16-,22-/m1/s1.

What are the key properties of [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(4-methyltriazol-2-yl)phenyl]methanone?

[(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(4-methyltriazol-2-yl)phenyl]methanone has a molecular weight of 478.98 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(4-methyltriazol-2-yl)phenyl]methanone is sourced from PubChem (CID 129025748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).