N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N,2,2-trimethylpropanamide

C29H39Cl2N3O2S — CID 58696309

About N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N,2,2-trimethylpropanamide

N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N,2,2-trimethylpropanamide (PubChem CID 58696309) has the molecular formula C29H39Cl2N3O2S and a molecular weight of 564.62 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N,2,2-trimethylpropanamide.

Molecular Properties

• Compound Name: N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N,2,2-trimethylpropanamide
• PubChem CID: 58696309
• Molecular Formula: C29H39Cl2N3O2S
• Molecular Weight: 564.62 g/mol
• Exact Mass: 563.21
• IUPAC Name: N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N,2,2-trimethylpropanamide
• SMILES: CN[C@](CCN1CCC2(CC1)c1ccccc1CS2=O)(CN(C)C(=O)C(C)(C)C)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C29H39Cl2N3O2S/c1-27(2,3)26(35)33(5)20-28(32-4,22-10-11-24(30)25(31)18-22)12-15-34-16-13-29(14-17-34)23-9-7-6-8-21(23)19-37(29)36/h6-11,18,32H,12-17,19-20H2,1-5H3/t28-,37?/m1/s1
• InChIKey: VDICUGFPIQYHMQ-SMQAERNASA-N
• XLogP: 5.56
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.62
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N,2,2-trimethylpropanamide?

The IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N,2,2-trimethylpropanamide (CID 58696309) is N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N,2,2-trimethylpropanamide.

What is the SMILES notation for N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N,2,2-trimethylpropanamide?

The canonical SMILES for N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N,2,2-trimethylpropanamide is CN[C@](CCN1CCC2(CC1)c1ccccc1CS2=O)(CN(C)C(=O)C(C)(C)C)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N,2,2-trimethylpropanamide?

The InChIKey is VDICUGFPIQYHMQ-SMQAERNASA-N. The full InChI is InChI=1S/C29H39Cl2N3O2S/c1-27(2,3)26(35)33(5)20-28(32-4,22-10-11-24(30)25(31)18-22)12-15-34-16-13-29(14-17-34)23-9-7-6-8-21(23)19-37(29)36/h6-11,18,32H,12-17,19-20H2,1-5H3/t28-,37?/m1/s1.

What are the key properties of N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N,2,2-trimethylpropanamide?

N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N,2,2-trimethylpropanamide has a molecular weight of 564.62 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)-4-(2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N,2,2-trimethylpropanamide is sourced from PubChem (CID 58696309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).