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

C27H34N6O5S2 — CID 59285065

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

(2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)-2-methylpropoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-yliminoacetamide (PubChem CID 59285065) has the molecular formula C27H34N6O5S2 and a molecular weight of 586.74 g/mol. Its IUPAC name is (2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)-2-methylpropoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-yliminoacetamide.

Molecular Properties

• Compound Name: (2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)-2-methylpropoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-yliminoacetamide
• PubChem CID: 59285065
• Molecular Formula: C27H34N6O5S2
• Molecular Weight: 586.74 g/mol
• Exact Mass: 586.20
• IUPAC Name: (2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)-2-methylpropoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-yliminoacetamide
• SMILES: CN(C)C(C)(C)COc1ccc2nc(NC(=O)/C(=N/N3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)sc2n1
• InChI: InChI=1S/C27H34N6O5S2/c1-27(2,32(3)4)17-38-22-12-11-21-25(29-22)39-26(28-21)30-24(34)23(31-33-13-15-37-16-14-33)18-5-7-19(8-6-18)40(35,36)20-9-10-20/h5-8,11-12,20H,9-10,13-17H2,1-4H3,(H,28,30,34)/b31-23+
• InChIKey: QEPDYGSHSGSWNJ-UQRQXUALSA-N
• XLogP: 3.02
• TPSA: 126.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.74
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)-2-methylpropoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-yliminoacetamide (CID 59285065) is (2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)-2-methylpropoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-yliminoacetamide.

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

The canonical SMILES for (2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)-2-methylpropoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-yliminoacetamide is CN(C)C(C)(C)COc1ccc2nc(NC(=O)/C(=N/N3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)sc2n1.

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

The InChIKey is QEPDYGSHSGSWNJ-UQRQXUALSA-N. The full InChI is InChI=1S/C27H34N6O5S2/c1-27(2,32(3)4)17-38-22-12-11-21-25(29-22)39-26(28-21)30-24(34)23(31-33-13-15-37-16-14-33)18-5-7-19(8-6-18)40(35,36)20-9-10-20/h5-8,11-12,20H,9-10,13-17H2,1-4H3,(H,28,30,34)/b31-23+.

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

(2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)-2-methylpropoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-yliminoacetamide has a molecular weight of 586.74 g/mol, XLogP of 3.02, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)-2-methylpropoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-yliminoacetamide is sourced from PubChem (CID 59285065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).