(1E)-3-[5-[2-(dimethylamino)ethylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[4-(3-methoxypropylsulfonyl)phenyl]-1-morpholin-4-yliminopropan-2-one

C27H36N6O5S2 — CID 172935876

About (1E)-3-[5-[2-(dimethylamino)ethylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[4-(3-methoxypropylsulfonyl)phenyl]-1-morpholin-4-yliminopropan-2-one

(1E)-3-[5-[2-(dimethylamino)ethylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[4-(3-methoxypropylsulfonyl)phenyl]-1-morpholin-4-yliminopropan-2-one (PubChem CID 172935876) has the molecular formula C27H36N6O5S2 and a molecular weight of 588.76 g/mol. Its IUPAC name is (1E)-3-[5-[2-(dimethylamino)ethylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[4-(3-methoxypropylsulfonyl)phenyl]-1-morpholin-4-yliminopropan-2-one.

Molecular Properties

• Compound Name: (1E)-3-[5-[2-(dimethylamino)ethylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[4-(3-methoxypropylsulfonyl)phenyl]-1-morpholin-4-yliminopropan-2-one
• PubChem CID: 172935876
• Molecular Formula: C27H36N6O5S2
• Molecular Weight: 588.76 g/mol
• Exact Mass: 588.22
• IUPAC Name: (1E)-3-[5-[2-(dimethylamino)ethylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[4-(3-methoxypropylsulfonyl)phenyl]-1-morpholin-4-yliminopropan-2-one
• SMILES: COCCCS(=O)(=O)c1ccc(/C(=N\N2CCOCC2)C(=O)Cc2nc3ccc(NCCN(C)C)nc3s2)cc1
• InChI: InChI=1S/C27H36N6O5S2/c1-32(2)12-11-28-24-10-9-22-27(30-24)39-25(29-22)19-23(34)26(31-33-13-16-38-17-14-33)20-5-7-21(8-6-20)40(35,36)18-4-15-37-3/h5-10H,4,11-19H2,1-3H3,(H,28,30)/b31-26+
• InChIKey: PDOHCEKREIUIDF-GKPLWNPISA-N
• XLogP: 2.32
• TPSA: 126.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.76
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1E)-3-[5-[2-(dimethylamino)ethylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[4-(3-methoxypropylsulfonyl)phenyl]-1-morpholin-4-yliminopropan-2-one?

The IUPAC name of (1E)-3-[5-[2-(dimethylamino)ethylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[4-(3-methoxypropylsulfonyl)phenyl]-1-morpholin-4-yliminopropan-2-one (CID 172935876) is (1E)-3-[5-[2-(dimethylamino)ethylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[4-(3-methoxypropylsulfonyl)phenyl]-1-morpholin-4-yliminopropan-2-one.

What is the SMILES notation for (1E)-3-[5-[2-(dimethylamino)ethylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[4-(3-methoxypropylsulfonyl)phenyl]-1-morpholin-4-yliminopropan-2-one?

The canonical SMILES for (1E)-3-[5-[2-(dimethylamino)ethylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[4-(3-methoxypropylsulfonyl)phenyl]-1-morpholin-4-yliminopropan-2-one is COCCCS(=O)(=O)c1ccc(/C(=N\N2CCOCC2)C(=O)Cc2nc3ccc(NCCN(C)C)nc3s2)cc1.

What is the InChIKey of (1E)-3-[5-[2-(dimethylamino)ethylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[4-(3-methoxypropylsulfonyl)phenyl]-1-morpholin-4-yliminopropan-2-one?

The InChIKey is PDOHCEKREIUIDF-GKPLWNPISA-N. The full InChI is InChI=1S/C27H36N6O5S2/c1-32(2)12-11-28-24-10-9-22-27(30-24)39-25(29-22)19-23(34)26(31-33-13-16-38-17-14-33)20-5-7-21(8-6-20)40(35,36)18-4-15-37-3/h5-10H,4,11-19H2,1-3H3,(H,28,30)/b31-26+.

What are the key properties of (1E)-3-[5-[2-(dimethylamino)ethylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[4-(3-methoxypropylsulfonyl)phenyl]-1-morpholin-4-yliminopropan-2-one?

(1E)-3-[5-[2-(dimethylamino)ethylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[4-(3-methoxypropylsulfonyl)phenyl]-1-morpholin-4-yliminopropan-2-one has a molecular weight of 588.76 g/mol, XLogP of 2.32, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-3-[5-[2-(dimethylamino)ethylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-1-[4-(3-methoxypropylsulfonyl)phenyl]-1-morpholin-4-yliminopropan-2-one is sourced from PubChem (CID 172935876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).