2-[[(2R)-3-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanoyl]amino]-N-(2-methoxyethyl)-[1,3]thiazolo[5,4-b]pyridine-5-carboxamide

C29H38N6O5S2 — CID 91604094

About 2-[[(2R)-3-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanoyl]amino]-N-(2-methoxyethyl)-[1,3]thiazolo[5,4-b]pyridine-5-carboxamide

2-[[(2R)-3-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanoyl]amino]-N-(2-methoxyethyl)-[1,3]thiazolo[5,4-b]pyridine-5-carboxamide (PubChem CID 91604094) has the molecular formula C29H38N6O5S2 and a molecular weight of 614.79 g/mol. Its IUPAC name is 2-[[(2R)-3-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanoyl]amino]-N-(2-methoxyethyl)-[1,3]thiazolo[5,4-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[(2R)-3-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanoyl]amino]-N-(2-methoxyethyl)-[1,3]thiazolo[5,4-b]pyridine-5-carboxamide
• PubChem CID: 91604094
• Molecular Formula: C29H38N6O5S2
• Molecular Weight: 614.79 g/mol
• Exact Mass: 614.23
• IUPAC Name: 2-[[(2R)-3-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanoyl]amino]-N-(2-methoxyethyl)-[1,3]thiazolo[5,4-b]pyridine-5-carboxamide
• SMILES: COCCNC(=O)c1ccc2nc(NC(=O)[C@H](CC3CCCC3)c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)sc2n1
• InChI: InChI=1S/C29H38N6O5S2/c1-34-14-16-35(17-15-34)42(38,39)22-9-7-21(8-10-22)23(19-20-5-3-4-6-20)26(36)33-29-32-25-12-11-24(31-28(25)41-29)27(37)30-13-18-40-2/h7-12,20,23H,3-6,13-19H2,1-2H3,(H,30,37)(H,32,33,36)/t23-/m1/s1
• InChIKey: NWHCGRRUGYCTRM-HSZRJFAPSA-N
• XLogP: 3.31
• TPSA: 133.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.79
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanoyl]amino]-N-(2-methoxyethyl)-[1,3]thiazolo[5,4-b]pyridine-5-carboxamide?

The IUPAC name of 2-[[(2R)-3-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanoyl]amino]-N-(2-methoxyethyl)-[1,3]thiazolo[5,4-b]pyridine-5-carboxamide (CID 91604094) is 2-[[(2R)-3-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanoyl]amino]-N-(2-methoxyethyl)-[1,3]thiazolo[5,4-b]pyridine-5-carboxamide.

What is the SMILES notation for 2-[[(2R)-3-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanoyl]amino]-N-(2-methoxyethyl)-[1,3]thiazolo[5,4-b]pyridine-5-carboxamide?

The canonical SMILES for 2-[[(2R)-3-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanoyl]amino]-N-(2-methoxyethyl)-[1,3]thiazolo[5,4-b]pyridine-5-carboxamide is COCCNC(=O)c1ccc2nc(NC(=O)[C@H](CC3CCCC3)c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)sc2n1.

What is the InChIKey of 2-[[(2R)-3-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanoyl]amino]-N-(2-methoxyethyl)-[1,3]thiazolo[5,4-b]pyridine-5-carboxamide?

The InChIKey is NWHCGRRUGYCTRM-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H38N6O5S2/c1-34-14-16-35(17-15-34)42(38,39)22-9-7-21(8-10-22)23(19-20-5-3-4-6-20)26(36)33-29-32-25-12-11-24(31-28(25)41-29)27(37)30-13-18-40-2/h7-12,20,23H,3-6,13-19H2,1-2H3,(H,30,37)(H,32,33,36)/t23-/m1/s1.

What are the key properties of 2-[[(2R)-3-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanoyl]amino]-N-(2-methoxyethyl)-[1,3]thiazolo[5,4-b]pyridine-5-carboxamide?

2-[[(2R)-3-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanoyl]amino]-N-(2-methoxyethyl)-[1,3]thiazolo[5,4-b]pyridine-5-carboxamide has a molecular weight of 614.79 g/mol, XLogP of 3.31, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-3-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanoyl]amino]-N-(2-methoxyethyl)-[1,3]thiazolo[5,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 91604094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).