methyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-chloro-4-[3-[9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-azaspiro[5.5]undecan-3-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate

C50H56ClN5O6S2 — CID 176906143

About methyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-chloro-4-[3-[9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-azaspiro[5.5]undecan-3-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate

methyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-chloro-4-[3-[9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-azaspiro[5.5]undecan-3-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate (PubChem CID 176906143) has the molecular formula C50H56ClN5O6S2 and a molecular weight of 922.61 g/mol. Its IUPAC name is methyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-chloro-4-[3-[9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-azaspiro[5.5]undecan-3-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-chloro-4-[3-[9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-azaspiro[5.5]undecan-3-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 176906143
• Molecular Formula: C50H56ClN5O6S2
• Molecular Weight: 922.61 g/mol
• Exact Mass: 921.34
• IUPAC Name: methyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-chloro-4-[3-[9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-azaspiro[5.5]undecan-3-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCOc1ccc(C#CCN2CCC3(CCC(CC(=O)OC(C)(C)C)CC3)CC2)cc1Cl
• InChI: InChI=1S/C50H56ClN5O6S2/c1-49(2,3)62-43(57)31-34-18-21-50(22-19-34)23-27-55(28-24-50)25-8-10-33-16-17-40(38(51)30-33)61-29-9-15-42-44(46(59)60-4)53-48(64-42)56-26-20-35-11-7-12-36(37(35)32-56)45(58)54-47-52-39-13-5-6-14-41(39)63-47/h5-7,11-14,16-17,30,34H,9,15,18-29,31-32H2,1-4H3,(H,52,54,58)
• InChIKey: JIVSSLXTHSMGEU-UHFFFAOYSA-N
• XLogP: 10.38
• TPSA: 123.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.61
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-chloro-4-[3-[9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-azaspiro[5.5]undecan-3-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-chloro-4-[3-[9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-azaspiro[5.5]undecan-3-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate (CID 176906143) is methyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-chloro-4-[3-[9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-azaspiro[5.5]undecan-3-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for methyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-chloro-4-[3-[9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-azaspiro[5.5]undecan-3-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for methyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-chloro-4-[3-[9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-azaspiro[5.5]undecan-3-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCOc1ccc(C#CCN2CCC3(CCC(CC(=O)OC(C)(C)C)CC3)CC2)cc1Cl.

What is the InChIKey of methyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-chloro-4-[3-[9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-azaspiro[5.5]undecan-3-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate?

The InChIKey is JIVSSLXTHSMGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56ClN5O6S2/c1-49(2,3)62-43(57)31-34-18-21-50(22-19-34)23-27-55(28-24-50)25-8-10-33-16-17-40(38(51)30-33)61-29-9-15-42-44(46(59)60-4)53-48(64-42)56-26-20-35-11-7-12-36(37(35)32-56)45(58)54-47-52-39-13-5-6-14-41(39)63-47/h5-7,11-14,16-17,30,34H,9,15,18-29,31-32H2,1-4H3,(H,52,54,58).

What are the key properties of methyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-chloro-4-[3-[9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-azaspiro[5.5]undecan-3-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate?

methyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-chloro-4-[3-[9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-azaspiro[5.5]undecan-3-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate has a molecular weight of 922.61 g/mol, XLogP of 10.38, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[2-chloro-4-[3-[9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-azaspiro[5.5]undecan-3-yl]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 176906143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).