N-[5-[2-(dimethylamino)-2-methylpropoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-morpholin-4-yliminoacetamide

C28H38N6O6S2 — CID 74384341

About N-[5-[2-(dimethylamino)-2-methylpropoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-morpholin-4-yliminoacetamide

N-[5-[2-(dimethylamino)-2-methylpropoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-morpholin-4-yliminoacetamide (PubChem CID 74384341) has the molecular formula C28H38N6O6S2 and a molecular weight of 618.78 g/mol. Its IUPAC name is N-[5-[2-(dimethylamino)-2-methylpropoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-morpholin-4-yliminoacetamide.

Molecular Properties

• Compound Name: N-[5-[2-(dimethylamino)-2-methylpropoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-morpholin-4-yliminoacetamide
• PubChem CID: 74384341
• Molecular Formula: C28H38N6O6S2
• Molecular Weight: 618.78 g/mol
• Exact Mass: 618.23
• IUPAC Name: N-[5-[2-(dimethylamino)-2-methylpropoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-morpholin-4-yliminoacetamide
• SMILES: COCCCS(=O)(=O)c1ccc(C(=NN2CCOCC2)C(=O)Nc2nc3ccc(OCC(C)(C)N(C)C)nc3s2)cc1
• InChI: InChI=1S/C28H38N6O6S2/c1-28(2,33(3)4)19-40-23-12-11-22-26(30-23)41-27(29-22)31-25(35)24(32-34-13-16-39-17-14-34)20-7-9-21(10-8-20)42(36,37)18-6-15-38-5/h7-12H,6,13-19H2,1-5H3,(H,29,31,35)
• InChIKey: VKAFBDSVSZGYFJ-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 135.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.78
LogP ≤ 5	2.90
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 N-[5-[2-(dimethylamino)-2-methylpropoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-morpholin-4-yliminoacetamide?

The IUPAC name of N-[5-[2-(dimethylamino)-2-methylpropoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-morpholin-4-yliminoacetamide (CID 74384341) is N-[5-[2-(dimethylamino)-2-methylpropoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-morpholin-4-yliminoacetamide.

What is the SMILES notation for N-[5-[2-(dimethylamino)-2-methylpropoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-morpholin-4-yliminoacetamide?

The canonical SMILES for N-[5-[2-(dimethylamino)-2-methylpropoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-morpholin-4-yliminoacetamide is COCCCS(=O)(=O)c1ccc(C(=NN2CCOCC2)C(=O)Nc2nc3ccc(OCC(C)(C)N(C)C)nc3s2)cc1.

What is the InChIKey of N-[5-[2-(dimethylamino)-2-methylpropoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-morpholin-4-yliminoacetamide?

The InChIKey is VKAFBDSVSZGYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O6S2/c1-28(2,33(3)4)19-40-23-12-11-22-26(30-23)41-27(29-22)31-25(35)24(32-34-13-16-39-17-14-34)20-7-9-21(10-8-20)42(36,37)18-6-15-38-5/h7-12H,6,13-19H2,1-5H3,(H,29,31,35).

What are the key properties of N-[5-[2-(dimethylamino)-2-methylpropoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-morpholin-4-yliminoacetamide?

N-[5-[2-(dimethylamino)-2-methylpropoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-morpholin-4-yliminoacetamide has a molecular weight of 618.78 g/mol, XLogP of 2.90, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(dimethylamino)-2-methylpropoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-morpholin-4-yliminoacetamide is sourced from PubChem (CID 74384341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).