2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide

C26H32N6O4S2 — CID 74384106

About 2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide

2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide (PubChem CID 74384106) has the molecular formula C26H32N6O4S2 and a molecular weight of 556.71 g/mol. Its IUPAC name is 2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide.

Molecular Properties

• Compound Name: 2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide
• PubChem CID: 74384106
• Molecular Formula: C26H32N6O4S2
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.19
• IUPAC Name: 2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide
• SMILES: CN(C)CCCOc1ccc2nc(NC(=O)C(=NN3CCCC3)c3ccc(S(=O)(=O)C4CC4)cc3)sc2n1
• InChI: InChI=1S/C26H32N6O4S2/c1-31(2)14-5-17-36-22-13-12-21-25(28-22)37-26(27-21)29-24(33)23(30-32-15-3-4-16-32)18-6-8-19(9-7-18)38(34,35)20-10-11-20/h6-9,12-13,20H,3-5,10-11,14-17H2,1-2H3,(H,27,29,33)
• InChIKey: ZUYYSKGDRYWVRJ-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 117.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide?

The IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide (CID 74384106) is 2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide.

What is the SMILES notation for 2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide?

The canonical SMILES for 2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide is CN(C)CCCOc1ccc2nc(NC(=O)C(=NN3CCCC3)c3ccc(S(=O)(=O)C4CC4)cc3)sc2n1.

What is the InChIKey of 2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide?

The InChIKey is ZUYYSKGDRYWVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O4S2/c1-31(2)14-5-17-36-22-13-12-21-25(28-22)37-26(27-21)29-24(33)23(30-32-15-3-4-16-32)18-6-8-19(9-7-18)38(34,35)20-10-11-20/h6-9,12-13,20H,3-5,10-11,14-17H2,1-2H3,(H,27,29,33).

What are the key properties of 2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide?

2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide has a molecular weight of 556.71 g/mol, XLogP of 3.40, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-pyrrolidin-1-yliminoacetamide is sourced from PubChem (CID 74384106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).