(2Z)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[2-methoxyethyl(methyl)sulfamoyl]phenyl]-2-morpholin-4-yliminoacetamide

C27H37N7O6S2 — CID 24999577

About (2Z)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[2-methoxyethyl(methyl)sulfamoyl]phenyl]-2-morpholin-4-yliminoacetamide

(2Z)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[2-methoxyethyl(methyl)sulfamoyl]phenyl]-2-morpholin-4-yliminoacetamide (PubChem CID 24999577) has the molecular formula C27H37N7O6S2 and a molecular weight of 619.77 g/mol. Its IUPAC name is (2Z)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[2-methoxyethyl(methyl)sulfamoyl]phenyl]-2-morpholin-4-yliminoacetamide.

Molecular Properties

• Compound Name: (2Z)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[2-methoxyethyl(methyl)sulfamoyl]phenyl]-2-morpholin-4-yliminoacetamide
• PubChem CID: 24999577
• Molecular Formula: C27H37N7O6S2
• Molecular Weight: 619.77 g/mol
• Exact Mass: 619.22
• IUPAC Name: (2Z)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[2-methoxyethyl(methyl)sulfamoyl]phenyl]-2-morpholin-4-yliminoacetamide
• SMILES: COCCN(C)S(=O)(=O)c1ccc(/C(=N/N2CCOCC2)C(=O)Nc2nc3ccc(OCCCN(C)C)nc3s2)cc1
• InChI: InChI=1S/C27H37N7O6S2/c1-32(2)12-5-16-40-23-11-10-22-26(29-23)41-27(28-22)30-25(35)24(31-34-14-18-39-19-15-34)20-6-8-21(9-7-20)42(36,37)33(3)13-17-38-4/h6-11H,5,12-19H2,1-4H3,(H,28,30,35)/b31-24-
• InChIKey: NWFIYRWNEVNZBR-QLTSDVKISA-N
• XLogP: 1.96
• TPSA: 138.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.77
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 (2Z)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[2-methoxyethyl(methyl)sulfamoyl]phenyl]-2-morpholin-4-yliminoacetamide?

The IUPAC name of (2Z)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[2-methoxyethyl(methyl)sulfamoyl]phenyl]-2-morpholin-4-yliminoacetamide (CID 24999577) is (2Z)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[2-methoxyethyl(methyl)sulfamoyl]phenyl]-2-morpholin-4-yliminoacetamide.

What is the SMILES notation for (2Z)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[2-methoxyethyl(methyl)sulfamoyl]phenyl]-2-morpholin-4-yliminoacetamide?

The canonical SMILES for (2Z)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[2-methoxyethyl(methyl)sulfamoyl]phenyl]-2-morpholin-4-yliminoacetamide is COCCN(C)S(=O)(=O)c1ccc(/C(=N/N2CCOCC2)C(=O)Nc2nc3ccc(OCCCN(C)C)nc3s2)cc1.

What is the InChIKey of (2Z)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[2-methoxyethyl(methyl)sulfamoyl]phenyl]-2-morpholin-4-yliminoacetamide?

The InChIKey is NWFIYRWNEVNZBR-QLTSDVKISA-N. The full InChI is InChI=1S/C27H37N7O6S2/c1-32(2)12-5-16-40-23-11-10-22-26(29-23)41-27(28-22)30-25(35)24(31-34-14-18-39-19-15-34)20-6-8-21(9-7-20)42(36,37)33(3)13-17-38-4/h6-11H,5,12-19H2,1-4H3,(H,28,30,35)/b31-24-.

What are the key properties of (2Z)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[2-methoxyethyl(methyl)sulfamoyl]phenyl]-2-morpholin-4-yliminoacetamide?

(2Z)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[2-methoxyethyl(methyl)sulfamoyl]phenyl]-2-morpholin-4-yliminoacetamide has a molecular weight of 619.77 g/mol, XLogP of 1.96, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-N-[5-[3-(dimethylamino)propoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-[2-methoxyethyl(methyl)sulfamoyl]phenyl]-2-morpholin-4-yliminoacetamide is sourced from PubChem (CID 24999577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).