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

C30H32Cl2N2O3S — CID 5481737

IUPACphenyl N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate
SMILESCN(C[C@@H](CCN1CCC2(CC1)CS(=O)c1ccccc12)c1ccc(Cl)c(Cl)c1)C(=O)Oc1ccccc1
InChIInChI=1S/C30H32Cl2N2O3S/c1-33(29(35)37-24-7-3-2-4-8-24)20-23(22-11-12-26(31)27(32)19-22)13-16-34-17-14-30(15-18-34)21-38(36)28-10-6-5-9-25(28)30/h2-12,19,23H,13-18,20-21H2,1H3/t23-,38?/m1/s1
InChIKeyCSYLEHSOUHZAFC-KYCCWORLSA-N
MW571.57 g/mol
LogP6.75
Rot. Bonds7

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

phenyl N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate (PubChem CID 5481737) has the molecular formula C30H32Cl2N2O3S and a molecular weight of 571.57 g/mol. Its IUPAC name is phenyl N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate.

Molecular Properties

Compound Namephenyl N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate
PubChem CID5481737
Molecular FormulaC30H32Cl2N2O3S
Molecular Weight571.57 g/mol
Exact Mass570.15
IUPAC Namephenyl N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate
SMILESCN(C[C@@H](CCN1CCC2(CC1)CS(=O)c1ccccc12)c1ccc(Cl)c(Cl)c1)C(=O)Oc1ccccc1
InChIInChI=1S/C30H32Cl2N2O3S/c1-33(29(35)37-24-7-3-2-4-8-24)20-23(22-11-12-26(31)27(32)19-22)13-16-34-17-14-30(15-18-34)21-38(36)28-10-6-5-9-25(28)30/h2-12,19,23H,13-18,20-21H2,1H3/t23-,38?/m1/s1
InChIKeyCSYLEHSOUHZAFC-KYCCWORLSA-N
XLogP6.75
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.57
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]benzamide
CID 22489373
N-[2-(3,4-dichlorophenyl)-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide
CID 19366950
3,5-dichloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide
CID 18392640
N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide
CID 19366929
N-[(2S)-2-(4-fluorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzenesulfonamide
CID 5481871
N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide
CID 67760047
(2S)-N-benzyl-2-(3,4-dichlorophenyl)-N-methyl-4-spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-ylbutan-1-amine
CID 102016151
N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butyl]-N-methylnaphthalene-1-carboxamide
CID 22942311
N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-4-fluoro-N-methylbenzamide
CID 18392692
N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-1'-ylbutyl]-2,2,2-trifluoro-N-methylacetamide
CID 22942344
N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide
CID 67760504
N-[(2S)-4-[(2S)-1-acetyl-2-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]-2-(3,4-dichlorophenyl)butyl]-N,3,5-trimethylbenzamide
CID 54074425

Frequently Asked Questions

What is the IUPAC name of phenyl N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate?
The IUPAC name of phenyl N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate (CID 5481737) is phenyl N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate.
What is the SMILES notation for phenyl N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate?
The canonical SMILES for phenyl N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate is CN(C[C@@H](CCN1CCC2(CC1)CS(=O)c1ccccc12)c1ccc(Cl)c(Cl)c1)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate?
The InChIKey is CSYLEHSOUHZAFC-KYCCWORLSA-N. The full InChI is InChI=1S/C30H32Cl2N2O3S/c1-33(29(35)37-24-7-3-2-4-8-24)20-23(22-11-12-26(31)27(32)19-22)13-16-34-17-14-30(15-18-34)21-38(36)28-10-6-5-9-25(28)30/h2-12,19,23H,13-18,20-21H2,1H3/t23-,38?/m1/s1.
What are the key properties of phenyl N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate?
phenyl N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate has a molecular weight of 571.57 g/mol, XLogP of 6.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-N-methylcarbamate is sourced from PubChem (CID 5481737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).