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

C37H45N5O3S — CID 73051382

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

methyl 1-[2-[[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-4-carboxylate (PubChem CID 73051382) has the molecular formula C37H45N5O3S and a molecular weight of 639.87 g/mol. Its IUPAC name is methyl 1-[2-[[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2-[[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-4-carboxylate
• PubChem CID: 73051382
• Molecular Formula: C37H45N5O3S
• Molecular Weight: 639.87 g/mol
• Exact Mass: 639.32
• IUPAC Name: methyl 1-[2-[[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-4-carboxylate
• SMILES: COC(=O)c1ccc(O)c2c1C1(CCN(CC(C)(C)C)CC1)CN2c1ccccc1Nc1nnc(-c2ccc(C(C)(C)C)cc2)s1
• InChI: InChI=1S/C37H45N5O3S/c1-35(2,3)22-41-20-18-37(19-21-41)23-42(31-29(43)17-16-26(30(31)37)33(44)45-7)28-11-9-8-10-27(28)38-34-40-39-32(46-34)24-12-14-25(15-13-24)36(4,5)6/h8-17,43H,18-23H2,1-7H3,(H,38,40)
• InChIKey: QJSULCVSZHCBLW-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.87
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 1-[2-[[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-4-carboxylate (CID 73051382) is methyl 1-[2-[[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-4-carboxylate.

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

The canonical SMILES for methyl 1-[2-[[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-4-carboxylate is COC(=O)c1ccc(O)c2c1C1(CCN(CC(C)(C)C)CC1)CN2c1ccccc1Nc1nnc(-c2ccc(C(C)(C)C)cc2)s1.

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

The InChIKey is QJSULCVSZHCBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N5O3S/c1-35(2,3)22-41-20-18-37(19-21-41)23-42(31-29(43)17-16-26(30(31)37)33(44)45-7)28-11-9-8-10-27(28)38-34-40-39-32(46-34)24-12-14-25(15-13-24)36(4,5)6/h8-17,43H,18-23H2,1-7H3,(H,38,40).

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

methyl 1-[2-[[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-4-carboxylate has a molecular weight of 639.87 g/mol, XLogP of 8.27, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2-[[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-4-carboxylate is sourced from PubChem (CID 73051382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).