(2R)-3-cyclopentyl-N-[5-(2-methoxyethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide

C28H37N5O5S2 — CID 87541743

About (2R)-3-cyclopentyl-N-[5-(2-methoxyethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide

(2R)-3-cyclopentyl-N-[5-(2-methoxyethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide (PubChem CID 87541743) has the molecular formula C28H37N5O5S2 and a molecular weight of 587.77 g/mol. Its IUPAC name is (2R)-3-cyclopentyl-N-[5-(2-methoxyethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide.

Molecular Properties

• Compound Name: (2R)-3-cyclopentyl-N-[5-(2-methoxyethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide
• PubChem CID: 87541743
• Molecular Formula: C28H37N5O5S2
• Molecular Weight: 587.77 g/mol
• Exact Mass: 587.22
• IUPAC Name: (2R)-3-cyclopentyl-N-[5-(2-methoxyethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide
• SMILES: COCCOc1ccc2nc(NC(=O)[C@H](CC3CCCC3)c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)sc2n1
• InChI: InChI=1S/C28H37N5O5S2/c1-32-13-15-33(16-14-32)40(35,36)22-9-7-21(8-10-22)23(19-20-5-3-4-6-20)26(34)31-28-29-24-11-12-25(30-27(24)39-28)38-18-17-37-2/h7-12,20,23H,3-6,13-19H2,1-2H3,(H,29,31,34)/t23-/m1/s1
• InChIKey: UEIPXZINYFAILX-HSZRJFAPSA-N
• XLogP: 3.96
• TPSA: 113.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.77
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
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 (2R)-3-cyclopentyl-N-[5-(2-methoxyethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide?

The IUPAC name of (2R)-3-cyclopentyl-N-[5-(2-methoxyethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide (CID 87541743) is (2R)-3-cyclopentyl-N-[5-(2-methoxyethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide.

What is the SMILES notation for (2R)-3-cyclopentyl-N-[5-(2-methoxyethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide?

The canonical SMILES for (2R)-3-cyclopentyl-N-[5-(2-methoxyethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide is COCCOc1ccc2nc(NC(=O)[C@H](CC3CCCC3)c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)sc2n1.

What is the InChIKey of (2R)-3-cyclopentyl-N-[5-(2-methoxyethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide?

The InChIKey is UEIPXZINYFAILX-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H37N5O5S2/c1-32-13-15-33(16-14-32)40(35,36)22-9-7-21(8-10-22)23(19-20-5-3-4-6-20)26(34)31-28-29-24-11-12-25(30-27(24)39-28)38-18-17-37-2/h7-12,20,23H,3-6,13-19H2,1-2H3,(H,29,31,34)/t23-/m1/s1.

What are the key properties of (2R)-3-cyclopentyl-N-[5-(2-methoxyethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide?

(2R)-3-cyclopentyl-N-[5-(2-methoxyethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide has a molecular weight of 587.77 g/mol, XLogP of 3.96, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-cyclopentyl-N-[5-(2-methoxyethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide is sourced from PubChem (CID 87541743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).