methyl 5-[2-[1'-[3-[3-[[5-(3-tert-butyl-1-methylpyrazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-4-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-2,2-dimethylpropyl]-4-chloro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]anilino]-1,3,4-thiadiazole-2-carboxylate

C60H72Cl2N12O4S2 — CID 144565710

About methyl 5-[2-[1'-[3-[3-[[5-(3-tert-butyl-1-methylpyrazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-4-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-2,2-dimethylpropyl]-4-chloro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]anilino]-1,3,4-thiadiazole-2-carboxylate

methyl 5-[2-[1'-[3-[3-[[5-(3-tert-butyl-1-methylpyrazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-4-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-2,2-dimethylpropyl]-4-chloro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]anilino]-1,3,4-thiadiazole-2-carboxylate (PubChem CID 144565710) has the molecular formula C60H72Cl2N12O4S2 and a molecular weight of 1160.36 g/mol. Its IUPAC name is methyl 5-[2-[1'-[3-[3-[[5-(3-tert-butyl-1-methylpyrazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-4-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-2,2-dimethylpropyl]-4-chloro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]anilino]-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[2-[1'-[3-[3-[[5-(3-tert-butyl-1-methylpyrazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-4-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-2,2-dimethylpropyl]-4-chloro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]anilino]-1,3,4-thiadiazole-2-carboxylate
• PubChem CID: 144565710
• Molecular Formula: C60H72Cl2N12O4S2
• Molecular Weight: 1160.36 g/mol
• Exact Mass: 1158.46
• IUPAC Name: methyl 5-[2-[1'-[3-[3-[[5-(3-tert-butyl-1-methylpyrazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-4-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-2,2-dimethylpropyl]-4-chloro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]anilino]-1,3,4-thiadiazole-2-carboxylate
• SMILES: COC(=O)c1nnc(Nc2ccccc2N2CC3(CCN(CC(C)(C)Cc4ccc(N5CC6(CCN(CC(C)(C)C)CC6)c6c(Cl)ccc(O)c65)c(Nc5nnc(-c6cc(C(C)(C)C)nn6C)s5)c4)CC3)c3c(Cl)ccc(O)c32)s1
• InChI: InChI=1S/C60H72Cl2N12O4S2/c1-56(2,3)32-71-25-21-59(22-26-71)35-74(50-45(76)20-17-38(62)48(50)59)42-18-15-36(29-40(42)64-55-67-65-51(79-55)43-30-46(57(4,5)6)69-70(43)9)31-58(7,8)33-72-27-23-60(24-28-72)34-73(49-44(75)19-16-37(61)47(49)60)41-14-12-11-13-39(41)63-54-68-66-52(80-54)53(77)78-10/h11-20,29-30,75-76H,21-28,31-35H2,1-10H3,(H,63,68)(H,64,67)
• InChIKey: QSXBJVPIINJEEX-UHFFFAOYSA-N
• XLogP: 13.36
• TPSA: 173.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1160.36
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[1'-[3-[3-[[5-(3-tert-butyl-1-methylpyrazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-4-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-2,2-dimethylpropyl]-4-chloro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]anilino]-1,3,4-thiadiazole-2-carboxylate?

The IUPAC name of methyl 5-[2-[1'-[3-[3-[[5-(3-tert-butyl-1-methylpyrazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-4-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-2,2-dimethylpropyl]-4-chloro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]anilino]-1,3,4-thiadiazole-2-carboxylate (CID 144565710) is methyl 5-[2-[1'-[3-[3-[[5-(3-tert-butyl-1-methylpyrazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-4-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-2,2-dimethylpropyl]-4-chloro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]anilino]-1,3,4-thiadiazole-2-carboxylate.

What is the SMILES notation for methyl 5-[2-[1'-[3-[3-[[5-(3-tert-butyl-1-methylpyrazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-4-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-2,2-dimethylpropyl]-4-chloro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]anilino]-1,3,4-thiadiazole-2-carboxylate?

The canonical SMILES for methyl 5-[2-[1'-[3-[3-[[5-(3-tert-butyl-1-methylpyrazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-4-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-2,2-dimethylpropyl]-4-chloro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]anilino]-1,3,4-thiadiazole-2-carboxylate is COC(=O)c1nnc(Nc2ccccc2N2CC3(CCN(CC(C)(C)Cc4ccc(N5CC6(CCN(CC(C)(C)C)CC6)c6c(Cl)ccc(O)c65)c(Nc5nnc(-c6cc(C(C)(C)C)nn6C)s5)c4)CC3)c3c(Cl)ccc(O)c32)s1.

What is the InChIKey of methyl 5-[2-[1'-[3-[3-[[5-(3-tert-butyl-1-methylpyrazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-4-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-2,2-dimethylpropyl]-4-chloro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]anilino]-1,3,4-thiadiazole-2-carboxylate?

The InChIKey is QSXBJVPIINJEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H72Cl2N12O4S2/c1-56(2,3)32-71-25-21-59(22-26-71)35-74(50-45(76)20-17-38(62)48(50)59)42-18-15-36(29-40(42)64-55-67-65-51(79-55)43-30-46(57(4,5)6)69-70(43)9)31-58(7,8)33-72-27-23-60(24-28-72)34-73(49-44(75)19-16-37(61)47(49)60)41-14-12-11-13-39(41)63-54-68-66-52(80-54)53(77)78-10/h11-20,29-30,75-76H,21-28,31-35H2,1-10H3,(H,63,68)(H,64,67).

What are the key properties of methyl 5-[2-[1'-[3-[3-[[5-(3-tert-butyl-1-methylpyrazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-4-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-2,2-dimethylpropyl]-4-chloro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]anilino]-1,3,4-thiadiazole-2-carboxylate?

methyl 5-[2-[1'-[3-[3-[[5-(3-tert-butyl-1-methylpyrazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-4-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-2,2-dimethylpropyl]-4-chloro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]anilino]-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 1160.36 g/mol, XLogP of 13.36, 13 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-[1'-[3-[3-[[5-(3-tert-butyl-1-methylpyrazol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-4-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-2,2-dimethylpropyl]-4-chloro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]anilino]-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 144565710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).