N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

C26H29N5O2S — CID 30134614

About N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 30134614) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• PubChem CID: 30134614
• Molecular Formula: C26H29N5O2S
• Molecular Weight: 475.62 g/mol
• Exact Mass: 475.20
• IUPAC Name: N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• SMILES: CCN1CCN(c2ccc(NC(=O)c3cc(-c4ccc(C)s4)nc4onc(C)c34)c(C)c2)CC1
• InChI: InChI=1S/C26H29N5O2S/c1-5-30-10-12-31(13-11-30)19-7-8-21(16(2)14-19)27-25(32)20-15-22(23-9-6-17(3)34-23)28-26-24(20)18(4)29-33-26/h6-9,14-15H,5,10-13H2,1-4H3,(H,27,32)
• InChIKey: IIUNWZZFZVQLAG-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 74.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.62
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?

The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (CID 30134614) is N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide.

What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?

The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is CCN1CCN(c2ccc(NC(=O)c3cc(-c4ccc(C)s4)nc4onc(C)c34)c(C)c2)CC1.

What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?

The InChIKey is IIUNWZZFZVQLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-5-30-10-12-31(13-11-30)19-7-8-21(16(2)14-19)27-25(32)20-15-22(23-9-6-17(3)34-23)28-26-24(20)18(4)29-33-26/h6-9,14-15H,5,10-13H2,1-4H3,(H,27,32).

What are the key properties of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?

N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 475.62 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-methyl-6-(5-methylthiophen-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 30134614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).