1-[2-[(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one;tert-butyl 2-[(1-methylbenzimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;tris(carbon dioxide);1-[2-[(1-methylbenzimidazol-2-yl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone;2,2,2-trifluoro-1-[2-[(1-methylbenzimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone

C78H83F3N18O14S4 — CID 161114333

About 1-[2-[(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one;tert-butyl 2-[(1-methylbenzimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;tris(carbon dioxide);1-[2-[(1-methylbenzimidazol-2-yl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone;2,2,2-trifluoro-1-[2-[(1-methylbenzimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone

1-[2-[(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one;tert-butyl 2-[(1-methylbenzimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;tris(carbon dioxide);1-[2-[(1-methylbenzimidazol-2-yl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone;2,2,2-trifluoro-1-[2-[(1-methylbenzimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone (PubChem CID 161114333) has the molecular formula C78H83F3N18O14S4 and a molecular weight of 1681.90 g/mol. Its IUPAC name is 1-[2-[(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one;tert-butyl 2-[(1-methylbenzimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;tris(carbon dioxide);1-[2-[(1-methylbenzimidazol-2-yl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone;2,2,2-trifluoro-1-[2-[(1-methylbenzimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one;tert-butyl 2-[(1-methylbenzimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;tris(carbon dioxide);1-[2-[(1-methylbenzimidazol-2-yl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone;2,2,2-trifluoro-1-[2-[(1-methylbenzimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone
• PubChem CID: 161114333
• Molecular Formula: C78H83F3N18O14S4
• Molecular Weight: 1681.90 g/mol
• Exact Mass: 1680.52
• IUPAC Name: 1-[2-[(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one;tert-butyl 2-[(1-methylbenzimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;tris(carbon dioxide);1-[2-[(1-methylbenzimidazol-2-yl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone;2,2,2-trifluoro-1-[2-[(1-methylbenzimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone
• SMILES: CC(=O)N1CCc2nc(Nc3nc4cc(C(=O)CCCOCCO)ccc4n3C)sc2C1.CC(=O)N1CCc2nc(Nc3nc4ccccc4n3C)sc2C1.Cn1c(Cc2nc3c(s2)CN(C(=O)C(F)(F)F)CC3)nc2ccccc21.Cn1c(Cc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)nc2ccccc21.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C22H27N5O4S.C20H24N4O2S.C17H15F3N4OS.C16H17N5OS.3CO2/c1-14(29)27-8-7-16-20(13-27)32-22(24-16)25-21-23-17-12-15(5-6-18(17)26(21)2)19(30)4-3-10-31-11-9-28;1-20(2,3)26-19(25)24-10-9-14-16(12-24)27-18(22-14)11-17-21-13-7-5-6-8-15(13)23(17)4;1-23-12-5-3-2-4-10(12)21-14(23)8-15-22-11-6-7-24(9-13(11)26-15)16(25)17(18,19)20;1-10(22)21-8-7-12-14(9-21)23-16(18-12)19-15-17-11-5-3-4-6-13(11)20(15)2;3*2-1-3/h5-6,12,28H,3-4,7-11,13H2,1-2H3,(H,23,24,25);5-8H,9-12H2,1-4H3;2-5H,6-9H2,1H3;3-6H,7-9H2,1-2H3,(H,17,18,19)
• InChIKey: UKCPMKYLPZQGCJ-UHFFFAOYSA-N
• XLogP: 10.56
• TPSA: 386.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 32
• Rotatable Bonds: 15
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1681.90
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one;tert-butyl 2-[(1-methylbenzimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;tris(carbon dioxide);1-[2-[(1-methylbenzimidazol-2-yl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone;2,2,2-trifluoro-1-[2-[(1-methylbenzimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[2-[(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one;tert-butyl 2-[(1-methylbenzimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;tris(carbon dioxide);1-[2-[(1-methylbenzimidazol-2-yl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone;2,2,2-trifluoro-1-[2-[(1-methylbenzimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone (CID 161114333) is 1-[2-[(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one;tert-butyl 2-[(1-methylbenzimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;tris(carbon dioxide);1-[2-[(1-methylbenzimidazol-2-yl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone;2,2,2-trifluoro-1-[2-[(1-methylbenzimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[2-[(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one;tert-butyl 2-[(1-methylbenzimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;tris(carbon dioxide);1-[2-[(1-methylbenzimidazol-2-yl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone;2,2,2-trifluoro-1-[2-[(1-methylbenzimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[2-[(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one;tert-butyl 2-[(1-methylbenzimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;tris(carbon dioxide);1-[2-[(1-methylbenzimidazol-2-yl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone;2,2,2-trifluoro-1-[2-[(1-methylbenzimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2nc(Nc3nc4cc(C(=O)CCCOCCO)ccc4n3C)sc2C1.CC(=O)N1CCc2nc(Nc3nc4ccccc4n3C)sc2C1.Cn1c(Cc2nc3c(s2)CN(C(=O)C(F)(F)F)CC3)nc2ccccc21.Cn1c(Cc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)nc2ccccc21.O=C=O.O=C=O.O=C=O.

What is the InChIKey of 1-[2-[(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one;tert-butyl 2-[(1-methylbenzimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;tris(carbon dioxide);1-[2-[(1-methylbenzimidazol-2-yl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone;2,2,2-trifluoro-1-[2-[(1-methylbenzimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone?

The InChIKey is UKCPMKYLPZQGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S.C20H24N4O2S.C17H15F3N4OS.C16H17N5OS.3CO2/c1-14(29)27-8-7-16-20(13-27)32-22(24-16)25-21-23-17-12-15(5-6-18(17)26(21)2)19(30)4-3-10-31-11-9-28;1-20(2,3)26-19(25)24-10-9-14-16(12-24)27-18(22-14)11-17-21-13-7-5-6-8-15(13)23(17)4;1-23-12-5-3-2-4-10(12)21-14(23)8-15-22-11-6-7-24(9-13(11)26-15)16(25)17(18,19)20;1-10(22)21-8-7-12-14(9-21)23-16(18-12)19-15-17-11-5-3-4-6-13(11)20(15)2;3*2-1-3/h5-6,12,28H,3-4,7-11,13H2,1-2H3,(H,23,24,25);5-8H,9-12H2,1-4H3;2-5H,6-9H2,1H3;3-6H,7-9H2,1-2H3,(H,17,18,19);;;.

What are the key properties of 1-[2-[(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one;tert-butyl 2-[(1-methylbenzimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;tris(carbon dioxide);1-[2-[(1-methylbenzimidazol-2-yl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone;2,2,2-trifluoro-1-[2-[(1-methylbenzimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone?

1-[2-[(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one;tert-butyl 2-[(1-methylbenzimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;tris(carbon dioxide);1-[2-[(1-methylbenzimidazol-2-yl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone;2,2,2-trifluoro-1-[2-[(1-methylbenzimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone has a molecular weight of 1681.90 g/mol, XLogP of 10.56, 15 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-hydroxyethoxy)butan-1-one;tert-butyl 2-[(1-methylbenzimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;tris(carbon dioxide);1-[2-[(1-methylbenzimidazol-2-yl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone;2,2,2-trifluoro-1-[2-[(1-methylbenzimidazol-2-yl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 161114333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).