[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone

C24H22ClN5O2 — CID 90121854

IUPAC[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2CC(c3nc4cc(Cl)ccc4o3)CCC2C)n1
InChIInChI=1S/C24H22ClN5O2/c1-14-4-8-18(22-26-10-3-11-27-22)21(28-14)24(31)30-13-16(6-5-15(30)2)23-29-19-12-17(25)7-9-20(19)32-23/h3-4,7-12,15-16H,5-6,13H2,1-2H3
InChIKeyGATNHTGRVULFDA-UHFFFAOYSA-N
MW447.93 g/mol
LogP5.05
Rot. Bonds3

About [5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone

[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone (PubChem CID 90121854) has the molecular formula C24H22ClN5O2 and a molecular weight of 447.93 g/mol. Its IUPAC name is [5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
PubChem CID90121854
Molecular FormulaC24H22ClN5O2
Molecular Weight447.93 g/mol
Exact Mass447.15
IUPAC Name[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2CC(c3nc4cc(Cl)ccc4o3)CCC2C)n1
InChIInChI=1S/C24H22ClN5O2/c1-14-4-8-18(22-26-10-3-11-27-22)21(28-14)24(31)30-13-16(6-5-15(30)2)23-29-19-12-17(25)7-9-20(19)32-23/h3-4,7-12,15-16H,5-6,13H2,1-2H3
InChIKeyGATNHTGRVULFDA-UHFFFAOYSA-N
XLogP5.05
TPSA85.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.93
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The IUPAC name of [5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone (CID 90121854) is [5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone.
What is the SMILES notation for [5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The canonical SMILES for [5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone is Cc1ccc(-c2ncccn2)c(C(=O)N2CC(c3nc4cc(Cl)ccc4o3)CCC2C)n1.
What is the InChIKey of [5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
The InChIKey is GATNHTGRVULFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O2/c1-14-4-8-18(22-26-10-3-11-27-22)21(28-14)24(31)30-13-16(6-5-15(30)2)23-29-19-12-17(25)7-9-20(19)32-23/h3-4,7-12,15-16H,5-6,13H2,1-2H3.
What are the key properties of [5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone?
[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone has a molecular weight of 447.93 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone is sourced from PubChem (CID 90121854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).