2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-[4-[8-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-oxoacetyl]amino]ethoxy]ethylamino]-8-oxooctanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid

C62H65FN12O12S2 — CID 171477230

About 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-[4-[8-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-oxoacetyl]amino]ethoxy]ethylamino]-8-oxooctanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid

2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-[4-[8-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-oxoacetyl]amino]ethoxy]ethylamino]-8-oxooctanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 171477230) has the molecular formula C62H65FN12O12S2 and a molecular weight of 1253.41 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-[4-[8-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-oxoacetyl]amino]ethoxy]ethylamino]-8-oxooctanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-[4-[8-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-oxoacetyl]amino]ethoxy]ethylamino]-8-oxooctanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 171477230
• Molecular Formula: C62H65FN12O12S2
• Molecular Weight: 1253.41 g/mol
• Exact Mass: 1252.43
• IUPAC Name: 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-[4-[8-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-oxoacetyl]amino]ethoxy]ethylamino]-8-oxooctanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• SMILES: Cc1c(Nc2nc3ccccc3s2)nnc2c1CCCN2c1nc(C(=O)O)c(CCCOc2ccc(C#CCN3CCN(C(=O)CCCCCCC(=O)NCCOCCNC(=O)C(=O)c4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2F)s1
• InChI: InChI=1S/C62H65FN12O12S2/c1-37-39-15-10-28-74(55(39)71-70-54(37)69-61-66-43-16-6-7-17-46(43)88-61)62-68-52(60(84)85)47(89-62)18-11-33-87-45-23-21-38(36-42(45)63)12-9-27-72-29-31-73(32-30-72)50(78)20-5-3-2-4-19-48(76)64-25-34-86-35-26-65-57(81)53(79)40-13-8-14-41-51(40)59(83)75(58(41)82)44-22-24-49(77)67-56(44)80/h6-8,13-14,16-17,21,23,36,44H,2-5,10-11,15,18-20,22,24-35H2,1H3,(H,64,76)(H,65,81)(H,84,85)(H,66,69,70)(H,67,77,80)
• InChIKey: XHCFCIPRJGULKI-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 304.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1253.41
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-[4-[8-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-oxoacetyl]amino]ethoxy]ethylamino]-8-oxooctanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-[4-[8-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-oxoacetyl]amino]ethoxy]ethylamino]-8-oxooctanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 171477230) is 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-[4-[8-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-oxoacetyl]amino]ethoxy]ethylamino]-8-oxooctanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-[4-[8-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-oxoacetyl]amino]ethoxy]ethylamino]-8-oxooctanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-[4-[8-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-oxoacetyl]amino]ethoxy]ethylamino]-8-oxooctanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid is Cc1c(Nc2nc3ccccc3s2)nnc2c1CCCN2c1nc(C(=O)O)c(CCCOc2ccc(C#CCN3CCN(C(=O)CCCCCCC(=O)NCCOCCNC(=O)C(=O)c4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2F)s1.

What is the InChIKey of 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-[4-[8-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-oxoacetyl]amino]ethoxy]ethylamino]-8-oxooctanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is XHCFCIPRJGULKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H65FN12O12S2/c1-37-39-15-10-28-74(55(39)71-70-54(37)69-61-66-43-16-6-7-17-46(43)88-61)62-68-52(60(84)85)47(89-62)18-11-33-87-45-23-21-38(36-42(45)63)12-9-27-72-29-31-73(32-30-72)50(78)20-5-3-2-4-19-48(76)64-25-34-86-35-26-65-57(81)53(79)40-13-8-14-41-51(40)59(83)75(58(41)82)44-22-24-49(77)67-56(44)80/h6-8,13-14,16-17,21,23,36,44H,2-5,10-11,15,18-20,22,24-35H2,1H3,(H,64,76)(H,65,81)(H,84,85)(H,66,69,70)(H,67,77,80).

What are the key properties of 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-[4-[8-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-oxoacetyl]amino]ethoxy]ethylamino]-8-oxooctanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-[4-[8-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-oxoacetyl]amino]ethoxy]ethylamino]-8-oxooctanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 1253.41 g/mol, XLogP of 5.90, 26 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[4-[3-[4-[8-[2-[2-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-oxoacetyl]amino]ethoxy]ethylamino]-8-oxooctanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 171477230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).