(3S)-N-[3-[2-[8-[(2-methyl-1,3-benzoxazol-5-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide

C33H26N6O3 — CID 162443961

About (3S)-N-[3-[2-[8-[(2-methyl-1,3-benzoxazol-5-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide

(3S)-N-[3-[2-[8-[(2-methyl-1,3-benzoxazol-5-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide (PubChem CID 162443961) has the molecular formula C33H26N6O3 and a molecular weight of 554.61 g/mol. Its IUPAC name is (3S)-N-[3-[2-[8-[(2-methyl-1,3-benzoxazol-5-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[3-[2-[8-[(2-methyl-1,3-benzoxazol-5-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide
• PubChem CID: 162443961
• Molecular Formula: C33H26N6O3
• Molecular Weight: 554.61 g/mol
• Exact Mass: 554.21
• IUPAC Name: (3S)-N-[3-[2-[8-[(2-methyl-1,3-benzoxazol-5-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide
• SMILES: Cc1nc2cc(Nc3cccn4c(C#Cc5cccc(NC(=O)N6OCC[C@H]6c6ccccc6)c5)cnc34)ccc2o1
• InChI: InChI=1S/C33H26N6O3/c1-22-35-29-20-26(13-15-31(29)42-22)36-28-11-6-17-38-27(21-34-32(28)38)14-12-23-7-5-10-25(19-23)37-33(40)39-30(16-18-41-39)24-8-3-2-4-9-24/h2-11,13,15,17,19-21,30,36H,16,18H2,1H3,(H,37,40)/t30-/m0/s1
• InChIKey: GIQMGGBOYYBOQA-PMERELPUSA-N
• XLogP: 6.84
• TPSA: 96.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.61
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[2-[8-[(2-methyl-1,3-benzoxazol-5-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide?

The IUPAC name of (3S)-N-[3-[2-[8-[(2-methyl-1,3-benzoxazol-5-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide (CID 162443961) is (3S)-N-[3-[2-[8-[(2-methyl-1,3-benzoxazol-5-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide.

What is the SMILES notation for (3S)-N-[3-[2-[8-[(2-methyl-1,3-benzoxazol-5-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide?

The canonical SMILES for (3S)-N-[3-[2-[8-[(2-methyl-1,3-benzoxazol-5-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide is Cc1nc2cc(Nc3cccn4c(C#Cc5cccc(NC(=O)N6OCC[C@H]6c6ccccc6)c5)cnc34)ccc2o1.

What is the InChIKey of (3S)-N-[3-[2-[8-[(2-methyl-1,3-benzoxazol-5-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide?

The InChIKey is GIQMGGBOYYBOQA-PMERELPUSA-N. The full InChI is InChI=1S/C33H26N6O3/c1-22-35-29-20-26(13-15-31(29)42-22)36-28-11-6-17-38-27(21-34-32(28)38)14-12-23-7-5-10-25(19-23)37-33(40)39-30(16-18-41-39)24-8-3-2-4-9-24/h2-11,13,15,17,19-21,30,36H,16,18H2,1H3,(H,37,40)/t30-/m0/s1.

What are the key properties of (3S)-N-[3-[2-[8-[(2-methyl-1,3-benzoxazol-5-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide?

(3S)-N-[3-[2-[8-[(2-methyl-1,3-benzoxazol-5-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide has a molecular weight of 554.61 g/mol, XLogP of 6.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[3-[2-[8-[(2-methyl-1,3-benzoxazol-5-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide is sourced from PubChem (CID 162443961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).