N-[(E)-1-[5-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]-1,2-benzoxazol-3-yl]ethylideneamino]-4-methylbenzenesulfonamide

C30H27N7O4S — CID 172959054

About N-[(E)-1-[5-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]-1,2-benzoxazol-3-yl]ethylideneamino]-4-methylbenzenesulfonamide

N-[(E)-1-[5-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]-1,2-benzoxazol-3-yl]ethylideneamino]-4-methylbenzenesulfonamide (PubChem CID 172959054) has the molecular formula C30H27N7O4S and a molecular weight of 581.66 g/mol. Its IUPAC name is N-[(E)-1-[5-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]-1,2-benzoxazol-3-yl]ethylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(E)-1-[5-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]-1,2-benzoxazol-3-yl]ethylideneamino]-4-methylbenzenesulfonamide
• PubChem CID: 172959054
• Molecular Formula: C30H27N7O4S
• Molecular Weight: 581.66 g/mol
• Exact Mass: 581.18
• IUPAC Name: N-[(E)-1-[5-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]-1,2-benzoxazol-3-yl]ethylideneamino]-4-methylbenzenesulfonamide
• SMILES: COc1ccc(Cn2nc(Nc3ccc4onc(/C(C)=N/NS(=O)(=O)c5ccc(C)cc5)c4c3)c3ncccc32)cc1
• InChI: InChI=1S/C30H27N7O4S/c1-19-6-13-24(14-7-19)42(38,39)36-33-20(2)28-25-17-22(10-15-27(25)41-35-28)32-30-29-26(5-4-16-31-29)37(34-30)18-21-8-11-23(40-3)12-9-21/h4-17,36H,18H2,1-3H3,(H,32,34)/b33-20+
• InChIKey: YRJCKIOQXUSXQH-FMFFXOCNSA-N
• XLogP: 5.38
• TPSA: 136.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.66
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[5-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]-1,2-benzoxazol-3-yl]ethylideneamino]-4-methylbenzenesulfonamide?

The IUPAC name of N-[(E)-1-[5-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]-1,2-benzoxazol-3-yl]ethylideneamino]-4-methylbenzenesulfonamide (CID 172959054) is N-[(E)-1-[5-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]-1,2-benzoxazol-3-yl]ethylideneamino]-4-methylbenzenesulfonamide.

What is the SMILES notation for N-[(E)-1-[5-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]-1,2-benzoxazol-3-yl]ethylideneamino]-4-methylbenzenesulfonamide?

The canonical SMILES for N-[(E)-1-[5-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]-1,2-benzoxazol-3-yl]ethylideneamino]-4-methylbenzenesulfonamide is COc1ccc(Cn2nc(Nc3ccc4onc(/C(C)=N/NS(=O)(=O)c5ccc(C)cc5)c4c3)c3ncccc32)cc1.

What is the InChIKey of N-[(E)-1-[5-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]-1,2-benzoxazol-3-yl]ethylideneamino]-4-methylbenzenesulfonamide?

The InChIKey is YRJCKIOQXUSXQH-FMFFXOCNSA-N. The full InChI is InChI=1S/C30H27N7O4S/c1-19-6-13-24(14-7-19)42(38,39)36-33-20(2)28-25-17-22(10-15-27(25)41-35-28)32-30-29-26(5-4-16-31-29)37(34-30)18-21-8-11-23(40-3)12-9-21/h4-17,36H,18H2,1-3H3,(H,32,34)/b33-20+.

What are the key properties of N-[(E)-1-[5-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]-1,2-benzoxazol-3-yl]ethylideneamino]-4-methylbenzenesulfonamide?

N-[(E)-1-[5-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]-1,2-benzoxazol-3-yl]ethylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 581.66 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-[5-[[1-[(4-methoxyphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]amino]-1,2-benzoxazol-3-yl]ethylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 172959054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).