4-[1-benzyl-4'-(4-cyanophenyl)-1'-oxospiro[piperidine-4,3'-thieno[3,4-c]furan]-6'-yl]benzonitrile

C31H23N3O2S — CID 71583297

IUPAC4-[1-benzyl-4'-(4-cyanophenyl)-1'-oxospiro[piperidine-4,3'-thieno[3,4-c]furan]-6'-yl]benzonitrile
SMILESN#Cc1ccc(-c2sc(-c3ccc(C#N)cc3)c3c2C(=O)OC32CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C31H23N3O2S/c32-18-21-6-10-24(11-7-21)28-26-27(29(37-28)25-12-8-22(19-33)9-13-25)31(36-30(26)35)14-16-34(17-15-31)20-23-4-2-1-3-5-23/h1-13H,14-17,20H2
InChIKeyUJVPZLNVJQGADI-UHFFFAOYSA-N
MW501.61 g/mol
LogP6.49
Rot. Bonds4

About 4-[1-benzyl-4'-(4-cyanophenyl)-1'-oxospiro[piperidine-4,3'-thieno[3,4-c]furan]-6'-yl]benzonitrile

4-[1-benzyl-4'-(4-cyanophenyl)-1'-oxospiro[piperidine-4,3'-thieno[3,4-c]furan]-6'-yl]benzonitrile (PubChem CID 71583297) has the molecular formula C31H23N3O2S and a molecular weight of 501.61 g/mol. Its IUPAC name is 4-[1-benzyl-4'-(4-cyanophenyl)-1'-oxospiro[piperidine-4,3'-thieno[3,4-c]furan]-6'-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-benzyl-4'-(4-cyanophenyl)-1'-oxospiro[piperidine-4,3'-thieno[3,4-c]furan]-6'-yl]benzonitrile
PubChem CID71583297
Molecular FormulaC31H23N3O2S
Molecular Weight501.61 g/mol
Exact Mass501.15
IUPAC Name4-[1-benzyl-4'-(4-cyanophenyl)-1'-oxospiro[piperidine-4,3'-thieno[3,4-c]furan]-6'-yl]benzonitrile
SMILESN#Cc1ccc(-c2sc(-c3ccc(C#N)cc3)c3c2C(=O)OC32CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C31H23N3O2S/c32-18-21-6-10-24(11-7-21)28-26-27(29(37-28)25-12-8-22(19-33)9-13-25)31(36-30(26)35)14-16-34(17-15-31)20-23-4-2-1-3-5-23/h1-13H,14-17,20H2
InChIKeyUJVPZLNVJQGADI-UHFFFAOYSA-N
XLogP6.49
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.61
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-6'-phenylspiro[piperidine-4,3'-thieno[3,4-c]furan]-1'-one
CID 71489717
1-[(4-cyanophenyl)methyl]-4-phenylpiperidine-4-carbonitrile
CID 44768233
1'-benzyl-2-phenylspiro[4H-thieno[2,3-c]pyran-7,4'-piperidine]-5-one
CID 71489722
4-[(4-oxopiperidin-1-yl)methyl]benzonitrile
CID 10921862
8-benzyl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 19814236
1-[(4-cyanophenyl)methyl]-4-phenoxypiperidine-4-carboxylic acid
CID 56892141
8-benzyl-4-(4-fluorophenyl)-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
CID 12832700
4-(1-benzylpiperidin-4-yl)benzonitrile
CID 70029902
3,8-dibenzyl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 19814309
1-benzyl-4-phenylpiperidine-4-carbonitrile;methane
CID 161359636
4-[[3-(furan-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile
CID 3233444
2,4-diamino-9-benzyl-3-thia-9-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile
CID 912111

Frequently Asked Questions

What is the IUPAC name of 4-[1-benzyl-4'-(4-cyanophenyl)-1'-oxospiro[piperidine-4,3'-thieno[3,4-c]furan]-6'-yl]benzonitrile?
The IUPAC name of 4-[1-benzyl-4'-(4-cyanophenyl)-1'-oxospiro[piperidine-4,3'-thieno[3,4-c]furan]-6'-yl]benzonitrile (CID 71583297) is 4-[1-benzyl-4'-(4-cyanophenyl)-1'-oxospiro[piperidine-4,3'-thieno[3,4-c]furan]-6'-yl]benzonitrile.
What is the SMILES notation for 4-[1-benzyl-4'-(4-cyanophenyl)-1'-oxospiro[piperidine-4,3'-thieno[3,4-c]furan]-6'-yl]benzonitrile?
The canonical SMILES for 4-[1-benzyl-4'-(4-cyanophenyl)-1'-oxospiro[piperidine-4,3'-thieno[3,4-c]furan]-6'-yl]benzonitrile is N#Cc1ccc(-c2sc(-c3ccc(C#N)cc3)c3c2C(=O)OC32CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[1-benzyl-4'-(4-cyanophenyl)-1'-oxospiro[piperidine-4,3'-thieno[3,4-c]furan]-6'-yl]benzonitrile?
The InChIKey is UJVPZLNVJQGADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N3O2S/c32-18-21-6-10-24(11-7-21)28-26-27(29(37-28)25-12-8-22(19-33)9-13-25)31(36-30(26)35)14-16-34(17-15-31)20-23-4-2-1-3-5-23/h1-13H,14-17,20H2.
What are the key properties of 4-[1-benzyl-4'-(4-cyanophenyl)-1'-oxospiro[piperidine-4,3'-thieno[3,4-c]furan]-6'-yl]benzonitrile?
4-[1-benzyl-4'-(4-cyanophenyl)-1'-oxospiro[piperidine-4,3'-thieno[3,4-c]furan]-6'-yl]benzonitrile has a molecular weight of 501.61 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzyl-4'-(4-cyanophenyl)-1'-oxospiro[piperidine-4,3'-thieno[3,4-c]furan]-6'-yl]benzonitrile is sourced from PubChem (CID 71583297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).