(2S)-N-benzyl-2-(3,4-dichlorophenyl)-N-methyl-4-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylbutan-1-amine

C30H34Cl2N2S — CID 102016151

IUPAC(2S)-N-benzyl-2-(3,4-dichlorophenyl)-N-methyl-4-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylbutan-1-amine
SMILESCN(Cc1ccccc1)C[C@@H](CCN1CCC2(CC1)CSc1ccccc12)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H34Cl2N2S/c1-33(20-23-7-3-2-4-8-23)21-25(24-11-12-27(31)28(32)19-24)13-16-34-17-14-30(15-18-34)22-35-29-10-6-5-9-26(29)30/h2-12,19,25H,13-18,20-22H2,1H3/t25-/m1/s1
InChIKeyWDYOZQMSIYBFBM-RUZDIDTESA-N
MW525.59 g/mol
LogP7.74
Rot. Bonds8

About (2S)-N-benzyl-2-(3,4-dichlorophenyl)-N-methyl-4-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylbutan-1-amine

(2S)-N-benzyl-2-(3,4-dichlorophenyl)-N-methyl-4-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylbutan-1-amine (PubChem CID 102016151) has the molecular formula C30H34Cl2N2S and a molecular weight of 525.59 g/mol. Its IUPAC name is (2S)-N-benzyl-2-(3,4-dichlorophenyl)-N-methyl-4-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylbutan-1-amine.

Molecular Properties

Compound Name(2S)-N-benzyl-2-(3,4-dichlorophenyl)-N-methyl-4-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylbutan-1-amine
PubChem CID102016151
Molecular FormulaC30H34Cl2N2S
Molecular Weight525.59 g/mol
Exact Mass524.18
IUPAC Name(2S)-N-benzyl-2-(3,4-dichlorophenyl)-N-methyl-4-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylbutan-1-amine
SMILESCN(Cc1ccccc1)C[C@@H](CCN1CCC2(CC1)CSc1ccccc12)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H34Cl2N2S/c1-33(20-23-7-3-2-4-8-23)21-25(24-11-12-27(31)28(32)19-24)13-16-34-17-14-30(15-18-34)22-35-29-10-6-5-9-26(29)30/h2-12,19,25H,13-18,20-22H2,1H3/t25-/m1/s1
InChIKeyWDYOZQMSIYBFBM-RUZDIDTESA-N
XLogP7.74
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.59
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-(3,4-dichlorophenyl)-N-methyl-4-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylbutan-1-amine?
The IUPAC name of (2S)-N-benzyl-2-(3,4-dichlorophenyl)-N-methyl-4-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylbutan-1-amine (CID 102016151) is (2S)-N-benzyl-2-(3,4-dichlorophenyl)-N-methyl-4-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylbutan-1-amine.
What is the SMILES notation for (2S)-N-benzyl-2-(3,4-dichlorophenyl)-N-methyl-4-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylbutan-1-amine?
The canonical SMILES for (2S)-N-benzyl-2-(3,4-dichlorophenyl)-N-methyl-4-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylbutan-1-amine is CN(Cc1ccccc1)C[C@@H](CCN1CCC2(CC1)CSc1ccccc12)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-N-benzyl-2-(3,4-dichlorophenyl)-N-methyl-4-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylbutan-1-amine?
The InChIKey is WDYOZQMSIYBFBM-RUZDIDTESA-N. The full InChI is InChI=1S/C30H34Cl2N2S/c1-33(20-23-7-3-2-4-8-23)21-25(24-11-12-27(31)28(32)19-24)13-16-34-17-14-30(15-18-34)22-35-29-10-6-5-9-26(29)30/h2-12,19,25H,13-18,20-22H2,1H3/t25-/m1/s1.
What are the key properties of (2S)-N-benzyl-2-(3,4-dichlorophenyl)-N-methyl-4-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylbutan-1-amine?
(2S)-N-benzyl-2-(3,4-dichlorophenyl)-N-methyl-4-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylbutan-1-amine has a molecular weight of 525.59 g/mol, XLogP of 7.74, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-(3,4-dichlorophenyl)-N-methyl-4-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylbutan-1-amine is sourced from PubChem (CID 102016151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).