[(2R,5R)-5-(4-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C23H22ClN5O2 — CID 71502413

IUPAC[(2R,5R)-5-(4-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C[C@H](c3nc4c(Cl)cccc4o3)CC[C@H]2C)c1
InChIInChI=1S/C23H22ClN5O2/c1-14-6-9-19(29-25-10-11-26-29)17(12-14)23(30)28-13-16(8-7-15(28)2)22-27-21-18(24)4-3-5-20(21)31-22/h3-6,9-12,15-16H,7-8,13H2,1-2H3/t15-,16-/m1/s1
InChIKeyXAOBMDIGJDJDCU-HZPDHXFCSA-N
MW435.92 g/mol
LogP4.78
Rot. Bonds3

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

[(2R,5R)-5-(4-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 71502413) has the molecular formula C23H22ClN5O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is [(2R,5R)-5-(4-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-5-(4-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID71502413
Molecular FormulaC23H22ClN5O2
Molecular Weight435.92 g/mol
Exact Mass435.15
IUPAC Name[(2R,5R)-5-(4-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C[C@H](c3nc4c(Cl)cccc4o3)CC[C@H]2C)c1
InChIInChI=1S/C23H22ClN5O2/c1-14-6-9-19(29-25-10-11-26-29)17(12-14)23(30)28-13-16(8-7-15(28)2)22-27-21-18(24)4-3-5-20(21)31-22/h3-6,9-12,15-16H,7-8,13H2,1-2H3/t15-,16-/m1/s1
InChIKeyXAOBMDIGJDJDCU-HZPDHXFCSA-N
XLogP4.78
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(4-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,5R)-5-(4-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 71502413) is [(2R,5R)-5-(4-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5R)-5-(4-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5R)-5-(4-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](c3nc4c(Cl)cccc4o3)CC[C@H]2C)c1.
What is the InChIKey of [(2R,5R)-5-(4-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is XAOBMDIGJDJDCU-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H22ClN5O2/c1-14-6-9-19(29-25-10-11-26-29)17(12-14)23(30)28-13-16(8-7-15(28)2)22-27-21-18(24)4-3-5-20(21)31-22/h3-6,9-12,15-16H,7-8,13H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of [(2R,5R)-5-(4-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(2R,5R)-5-(4-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 435.92 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(4-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 71502413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).