(2E)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-(1,4-oxazepan-4-ylsulfonyl)phenyl]acetamide

C27H35N7O6S2 — CID 59285032

About (2E)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-(1,4-oxazepan-4-ylsulfonyl)phenyl]acetamide

(2E)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-(1,4-oxazepan-4-ylsulfonyl)phenyl]acetamide (PubChem CID 59285032) has the molecular formula C27H35N7O6S2 and a molecular weight of 617.75 g/mol. Its IUPAC name is (2E)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-(1,4-oxazepan-4-ylsulfonyl)phenyl]acetamide.

Molecular Properties

• Compound Name: (2E)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-(1,4-oxazepan-4-ylsulfonyl)phenyl]acetamide
• PubChem CID: 59285032
• Molecular Formula: C27H35N7O6S2
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.21
• IUPAC Name: (2E)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-(1,4-oxazepan-4-ylsulfonyl)phenyl]acetamide
• SMILES: CN(C)CCOc1ccc2nc(NC(=O)/C(=N/N3CCOCC3)c3ccc(S(=O)(=O)N4CCCOCC4)cc3)sc2n1
• InChI: InChI=1S/C27H35N7O6S2/c1-32(2)11-19-40-23-9-8-22-26(29-23)41-27(28-22)30-25(35)24(31-33-12-16-39-17-13-33)20-4-6-21(7-5-20)42(36,37)34-10-3-15-38-18-14-34/h4-9H,3,10-19H2,1-2H3,(H,28,30,35)/b31-24+
• InChIKey: GEBOSISKRVMCQR-QFMPWRQOSA-N
• XLogP: 1.72
• TPSA: 138.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-(1,4-oxazepan-4-ylsulfonyl)phenyl]acetamide?

The IUPAC name of (2E)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-(1,4-oxazepan-4-ylsulfonyl)phenyl]acetamide (CID 59285032) is (2E)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-(1,4-oxazepan-4-ylsulfonyl)phenyl]acetamide.

What is the SMILES notation for (2E)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-(1,4-oxazepan-4-ylsulfonyl)phenyl]acetamide?

The canonical SMILES for (2E)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-(1,4-oxazepan-4-ylsulfonyl)phenyl]acetamide is CN(C)CCOc1ccc2nc(NC(=O)/C(=N/N3CCOCC3)c3ccc(S(=O)(=O)N4CCCOCC4)cc3)sc2n1.

What is the InChIKey of (2E)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-(1,4-oxazepan-4-ylsulfonyl)phenyl]acetamide?

The InChIKey is GEBOSISKRVMCQR-QFMPWRQOSA-N. The full InChI is InChI=1S/C27H35N7O6S2/c1-32(2)11-19-40-23-9-8-22-26(29-23)41-27(28-22)30-25(35)24(31-33-12-16-39-17-13-33)20-4-6-21(7-5-20)42(36,37)34-10-3-15-38-18-14-34/h4-9H,3,10-19H2,1-2H3,(H,28,30,35)/b31-24+.

What are the key properties of (2E)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-(1,4-oxazepan-4-ylsulfonyl)phenyl]acetamide?

(2E)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-(1,4-oxazepan-4-ylsulfonyl)phenyl]acetamide has a molecular weight of 617.75 g/mol, XLogP of 1.72, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-morpholin-4-ylimino-2-[4-(1,4-oxazepan-4-ylsulfonyl)phenyl]acetamide is sourced from PubChem (CID 59285032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).