N-[[1'-(3,4-dichlorobenzoyl)spiro[2H-1-benzothiophene-3,4'-piperidine]-5-yl]methyl]-2-formylbenzamide

C28H24Cl2N2O3S — CID 88587625

IUPACN-[[1'-(3,4-dichlorobenzoyl)spiro[2H-1-benzothiophene-3,4'-piperidine]-5-yl]methyl]-2-formylbenzamide
SMILESO=Cc1ccccc1C(=O)NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC1)CS2
InChIInChI=1S/C28H24Cl2N2O3S/c29-23-7-6-19(14-24(23)30)27(35)32-11-9-28(10-12-32)17-36-25-8-5-18(13-22(25)28)15-31-26(34)21-4-2-1-3-20(21)16-33/h1-8,13-14,16H,9-12,15,17H2,(H,31,34)
InChIKeyPATLZUXEJCXUEJ-UHFFFAOYSA-N
MW539.48 g/mol
LogP6.02
Rot. Bonds5

About N-[[1'-(3,4-dichlorobenzoyl)spiro[2H-1-benzothiophene-3,4'-piperidine]-5-yl]methyl]-2-formylbenzamide

N-[[1'-(3,4-dichlorobenzoyl)spiro[2H-1-benzothiophene-3,4'-piperidine]-5-yl]methyl]-2-formylbenzamide (PubChem CID 88587625) has the molecular formula C28H24Cl2N2O3S and a molecular weight of 539.48 g/mol. Its IUPAC name is N-[[1'-(3,4-dichlorobenzoyl)spiro[2H-1-benzothiophene-3,4'-piperidine]-5-yl]methyl]-2-formylbenzamide.

Molecular Properties

Compound NameN-[[1'-(3,4-dichlorobenzoyl)spiro[2H-1-benzothiophene-3,4'-piperidine]-5-yl]methyl]-2-formylbenzamide
PubChem CID88587625
Molecular FormulaC28H24Cl2N2O3S
Molecular Weight539.48 g/mol
Exact Mass538.09
IUPAC NameN-[[1'-(3,4-dichlorobenzoyl)spiro[2H-1-benzothiophene-3,4'-piperidine]-5-yl]methyl]-2-formylbenzamide
SMILESO=Cc1ccccc1C(=O)NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC1)CS2
InChIInChI=1S/C28H24Cl2N2O3S/c29-23-7-6-19(14-24(23)30)27(35)32-11-9-28(10-12-32)17-36-25-8-5-18(13-22(25)28)15-31-26(34)21-4-2-1-3-20(21)16-33/h1-8,13-14,16H,9-12,15,17H2,(H,31,34)
InChIKeyPATLZUXEJCXUEJ-UHFFFAOYSA-N
XLogP6.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.48
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(E)-N-benzyl-4-[1'-(3,4-dichlorobenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-4-oxobut-2-enamide
CID 171683646
[4-(2-chlorobenzoyl)piperazin-1-yl]-(3,4-dichlorophenyl)methanone
CID 39711919
1-[5-(aminomethyl)spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl]ethanone
CID 90213719
(3,4-dichlorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80707064
(3,4-dichlorophenyl)-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 1479964
N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 46466970
2-bromo-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]benzamide
CID 46655948
2-anilino-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 55722118
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037
N-[[1-(4-chlorobenzoyl)-2,3-dihydroindol-6-yl]methyl]-2-fluorobenzamide
CID 53099088
N-[1-(3,4-dichlorobenzoyl)piperidin-4-yl]-2-phenylacetamide
CID 108551233
(3,4-dichlorophenyl)-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
CID 39565886

Frequently Asked Questions

What is the IUPAC name of N-[[1'-(3,4-dichlorobenzoyl)spiro[2H-1-benzothiophene-3,4'-piperidine]-5-yl]methyl]-2-formylbenzamide?
The IUPAC name of N-[[1'-(3,4-dichlorobenzoyl)spiro[2H-1-benzothiophene-3,4'-piperidine]-5-yl]methyl]-2-formylbenzamide (CID 88587625) is N-[[1'-(3,4-dichlorobenzoyl)spiro[2H-1-benzothiophene-3,4'-piperidine]-5-yl]methyl]-2-formylbenzamide.
What is the SMILES notation for N-[[1'-(3,4-dichlorobenzoyl)spiro[2H-1-benzothiophene-3,4'-piperidine]-5-yl]methyl]-2-formylbenzamide?
The canonical SMILES for N-[[1'-(3,4-dichlorobenzoyl)spiro[2H-1-benzothiophene-3,4'-piperidine]-5-yl]methyl]-2-formylbenzamide is O=Cc1ccccc1C(=O)NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC1)CS2.
What is the InChIKey of N-[[1'-(3,4-dichlorobenzoyl)spiro[2H-1-benzothiophene-3,4'-piperidine]-5-yl]methyl]-2-formylbenzamide?
The InChIKey is PATLZUXEJCXUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N2O3S/c29-23-7-6-19(14-24(23)30)27(35)32-11-9-28(10-12-32)17-36-25-8-5-18(13-22(25)28)15-31-26(34)21-4-2-1-3-20(21)16-33/h1-8,13-14,16H,9-12,15,17H2,(H,31,34).
What are the key properties of N-[[1'-(3,4-dichlorobenzoyl)spiro[2H-1-benzothiophene-3,4'-piperidine]-5-yl]methyl]-2-formylbenzamide?
N-[[1'-(3,4-dichlorobenzoyl)spiro[2H-1-benzothiophene-3,4'-piperidine]-5-yl]methyl]-2-formylbenzamide has a molecular weight of 539.48 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1'-(3,4-dichlorobenzoyl)spiro[2H-1-benzothiophene-3,4'-piperidine]-5-yl]methyl]-2-formylbenzamide is sourced from PubChem (CID 88587625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).