N-[2-chloro-3-[3-[7-chloro-5-(piperidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-formylpyridine-2-carboxamide

C33H28Cl2N4O3 — CID 135176339

About N-[2-chloro-3-[3-[7-chloro-5-(piperidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-formylpyridine-2-carboxamide

N-[2-chloro-3-[3-[7-chloro-5-(piperidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-formylpyridine-2-carboxamide (PubChem CID 135176339) has the molecular formula C33H28Cl2N4O3 and a molecular weight of 599.52 g/mol. Its IUPAC name is N-[2-chloro-3-[3-[7-chloro-5-(piperidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-formylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-3-[3-[7-chloro-5-(piperidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-formylpyridine-2-carboxamide
• PubChem CID: 135176339
• Molecular Formula: C33H28Cl2N4O3
• Molecular Weight: 599.52 g/mol
• Exact Mass: 598.15
• IUPAC Name: N-[2-chloro-3-[3-[7-chloro-5-(piperidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-formylpyridine-2-carboxamide
• SMILES: Cc1c(-c2nc3cc(CN4CCCCC4)cc(Cl)c3o2)cccc1-c1cccc(NC(=O)c2ccc(C=O)cn2)c1Cl
• InChI: InChI=1S/C33H28Cl2N4O3/c1-20-23(25-9-6-10-27(30(25)35)37-32(41)28-12-11-21(19-40)17-36-28)7-5-8-24(20)33-38-29-16-22(15-26(34)31(29)42-33)18-39-13-3-2-4-14-39/h5-12,15-17,19H,2-4,13-14,18H2,1H3,(H,37,41)
• InChIKey: MWJORIJRSJWIOL-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 88.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.52
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[3-[7-chloro-5-(piperidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-formylpyridine-2-carboxamide?

The IUPAC name of N-[2-chloro-3-[3-[7-chloro-5-(piperidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-formylpyridine-2-carboxamide (CID 135176339) is N-[2-chloro-3-[3-[7-chloro-5-(piperidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-formylpyridine-2-carboxamide.

What is the SMILES notation for N-[2-chloro-3-[3-[7-chloro-5-(piperidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-formylpyridine-2-carboxamide?

The canonical SMILES for N-[2-chloro-3-[3-[7-chloro-5-(piperidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-formylpyridine-2-carboxamide is Cc1c(-c2nc3cc(CN4CCCCC4)cc(Cl)c3o2)cccc1-c1cccc(NC(=O)c2ccc(C=O)cn2)c1Cl.

What is the InChIKey of N-[2-chloro-3-[3-[7-chloro-5-(piperidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-formylpyridine-2-carboxamide?

The InChIKey is MWJORIJRSJWIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl2N4O3/c1-20-23(25-9-6-10-27(30(25)35)37-32(41)28-12-11-21(19-40)17-36-28)7-5-8-24(20)33-38-29-16-22(15-26(34)31(29)42-33)18-39-13-3-2-4-14-39/h5-12,15-17,19H,2-4,13-14,18H2,1H3,(H,37,41).

What are the key properties of N-[2-chloro-3-[3-[7-chloro-5-(piperidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-formylpyridine-2-carboxamide?

N-[2-chloro-3-[3-[7-chloro-5-(piperidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-formylpyridine-2-carboxamide has a molecular weight of 599.52 g/mol, XLogP of 8.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-3-[3-[7-chloro-5-(piperidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-formylpyridine-2-carboxamide is sourced from PubChem (CID 135176339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).