N-[(2R)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]benzamide

C29H30Cl2N2O2S — CID 22489373

IUPACN-[(2R)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]benzamide
SMILESO=C(NC[C@H](CCN1CCC2(CC1)CS(=O)c1ccccc12)c1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C29H30Cl2N2O2S/c30-25-11-10-22(18-26(25)31)23(19-32-28(34)21-6-2-1-3-7-21)12-15-33-16-13-29(14-17-33)20-36(35)27-9-5-4-8-24(27)29/h1-11,18,23H,12-17,19-20H2,(H,32,34)/t23-,36?/m0/s1
InChIKeyVMRRMNAKWRNSCA-IRUXJXNPSA-N
MW541.54 g/mol
LogP6.05
Rot. Bonds7

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

N-[(2R)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]benzamide (PubChem CID 22489373) has the molecular formula C29H30Cl2N2O2S and a molecular weight of 541.54 g/mol. Its IUPAC name is N-[(2R)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]benzamide.

Molecular Properties

Compound NameN-[(2R)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]benzamide
PubChem CID22489373
Molecular FormulaC29H30Cl2N2O2S
Molecular Weight541.54 g/mol
Exact Mass540.14
IUPAC NameN-[(2R)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]benzamide
SMILESO=C(NC[C@H](CCN1CCC2(CC1)CS(=O)c1ccccc12)c1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C29H30Cl2N2O2S/c30-25-11-10-22(18-26(25)31)23(19-32-28(34)21-6-2-1-3-7-21)12-15-33-16-13-29(14-17-33)20-36(35)27-9-5-4-8-24(27)29/h1-11,18,23H,12-17,19-20H2,(H,32,34)/t23-,36?/m0/s1
InChIKeyVMRRMNAKWRNSCA-IRUXJXNPSA-N
XLogP6.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.54
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(2R)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]benzamide?
The IUPAC name of N-[(2R)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]benzamide (CID 22489373) is N-[(2R)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]benzamide.
What is the SMILES notation for N-[(2R)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]benzamide?
The canonical SMILES for N-[(2R)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]benzamide is O=C(NC[C@H](CCN1CCC2(CC1)CS(=O)c1ccccc12)c1ccc(Cl)c(Cl)c1)c1ccccc1.
What is the InChIKey of N-[(2R)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]benzamide?
The InChIKey is VMRRMNAKWRNSCA-IRUXJXNPSA-N. The full InChI is InChI=1S/C29H30Cl2N2O2S/c30-25-11-10-22(18-26(25)31)23(19-32-28(34)21-6-2-1-3-7-21)12-15-33-16-13-29(14-17-33)20-36(35)27-9-5-4-8-24(27)29/h1-11,18,23H,12-17,19-20H2,(H,32,34)/t23-,36?/m0/s1.
What are the key properties of N-[(2R)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]benzamide?
N-[(2R)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]benzamide has a molecular weight of 541.54 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]benzamide is sourced from PubChem (CID 22489373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).