[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[3-methyl-2-[[(6-methylquinazolin-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-4-yl]triazol-2-yl]phenyl]methanone

C49H50ClN13O3 — CID 123146399

IUPAC[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[3-methyl-2-[[(6-methylquinazolin-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-4-yl]triazol-2-yl]phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC(c3cnn(-c4ccccc4C(=O)N4CCCC(C)C4CNc4nc5cc(Cl)ccc5o4)n3)C(C)C2CNc2ncc3cc(C)ccc3n2)c1
InChIInChI=1S/C49H50ClN13O3/c1-29-11-14-38-33(22-29)25-51-48(57-38)52-28-44-32(4)35(17-21-61(44)47(65)37-23-30(2)12-15-42(37)62-54-18-19-55-62)40-26-56-63(59-40)41-10-6-5-9-36(41)46(64)60-20-7-8-31(3)43(60)27-53-49-58-39-24-34(50)13-16-45(39)66-49/h5-6,9-16,18-19,22-26,31-32,35,43-44H,7-8,17,20-21,27-28H2,1-4H3,(H,53,58)(H,51,52,57)
InChIKeyLIYUDQUFYJRKBU-UHFFFAOYSA-N
MW904.48 g/mol
LogP8.30
Rot. Bonds11

About [2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[3-methyl-2-[[(6-methylquinazolin-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-4-yl]triazol-2-yl]phenyl]methanone

[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[3-methyl-2-[[(6-methylquinazolin-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-4-yl]triazol-2-yl]phenyl]methanone (PubChem CID 123146399) has the molecular formula C49H50ClN13O3 and a molecular weight of 904.48 g/mol. Its IUPAC name is [2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[3-methyl-2-[[(6-methylquinazolin-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-4-yl]triazol-2-yl]phenyl]methanone.

Molecular Properties

Compound Name[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[3-methyl-2-[[(6-methylquinazolin-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-4-yl]triazol-2-yl]phenyl]methanone
PubChem CID123146399
Molecular FormulaC49H50ClN13O3
Molecular Weight904.48 g/mol
Exact Mass903.38
IUPAC Name[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[3-methyl-2-[[(6-methylquinazolin-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-4-yl]triazol-2-yl]phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC(c3cnn(-c4ccccc4C(=O)N4CCCC(C)C4CNc4nc5cc(Cl)ccc5o4)n3)C(C)C2CNc2ncc3cc(C)ccc3n2)c1
InChIInChI=1S/C49H50ClN13O3/c1-29-11-14-38-33(22-29)25-51-48(57-38)52-28-44-32(4)35(17-21-61(44)47(65)37-23-30(2)12-15-42(37)62-54-18-19-55-62)40-26-56-63(59-40)41-10-6-5-9-36(41)46(64)60-20-7-8-31(3)43(60)27-53-49-58-39-24-34(50)13-16-45(39)66-49/h5-6,9-16,18-19,22-26,31-32,35,43-44H,7-8,17,20-21,27-28H2,1-4H3,(H,53,58)(H,51,52,57)
InChIKeyLIYUDQUFYJRKBU-UHFFFAOYSA-N
XLogP8.30
TPSA177.91 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.48
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze [2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[3-methyl-2-[[(6-methylquinazolin-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-4-yl]triazol-2-yl]phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[3-methyl-2-[[(6-methylquinazolin-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-4-yl]triazol-2-yl]phenyl]methanone?
The IUPAC name of [2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[3-methyl-2-[[(6-methylquinazolin-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-4-yl]triazol-2-yl]phenyl]methanone (CID 123146399) is [2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[3-methyl-2-[[(6-methylquinazolin-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-4-yl]triazol-2-yl]phenyl]methanone.
What is the SMILES notation for [2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[3-methyl-2-[[(6-methylquinazolin-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-4-yl]triazol-2-yl]phenyl]methanone?
The canonical SMILES for [2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[3-methyl-2-[[(6-methylquinazolin-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-4-yl]triazol-2-yl]phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCC(c3cnn(-c4ccccc4C(=O)N4CCCC(C)C4CNc4nc5cc(Cl)ccc5o4)n3)C(C)C2CNc2ncc3cc(C)ccc3n2)c1.
What is the InChIKey of [2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[3-methyl-2-[[(6-methylquinazolin-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-4-yl]triazol-2-yl]phenyl]methanone?
The InChIKey is LIYUDQUFYJRKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50ClN13O3/c1-29-11-14-38-33(22-29)25-51-48(57-38)52-28-44-32(4)35(17-21-61(44)47(65)37-23-30(2)12-15-42(37)62-54-18-19-55-62)40-26-56-63(59-40)41-10-6-5-9-36(41)46(64)60-20-7-8-31(3)43(60)27-53-49-58-39-24-34(50)13-16-45(39)66-49/h5-6,9-16,18-19,22-26,31-32,35,43-44H,7-8,17,20-21,27-28H2,1-4H3,(H,53,58)(H,51,52,57).
What are the key properties of [2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[3-methyl-2-[[(6-methylquinazolin-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-4-yl]triazol-2-yl]phenyl]methanone?
[2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[3-methyl-2-[[(6-methylquinazolin-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-4-yl]triazol-2-yl]phenyl]methanone has a molecular weight of 904.48 g/mol, XLogP of 8.30, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-[4-[3-methyl-2-[[(6-methylquinazolin-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-4-yl]triazol-2-yl]phenyl]methanone is sourced from PubChem (CID 123146399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).