2-[1-benzyl-3-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylsulfanyl]ethyl]imidazolidin-2-ylidene]propanedinitrile

C26H31N5OS — CID 139601846

IUPAC2-[1-benzyl-3-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylsulfanyl]ethyl]imidazolidin-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1N(CCSCc2ccc(CN3CCCCC3)o2)CCN1Cc1ccccc1
InChIInChI=1S/C26H31N5OS/c27-17-23(18-28)26-30(13-14-31(26)19-22-7-3-1-4-8-22)15-16-33-21-25-10-9-24(32-25)20-29-11-5-2-6-12-29/h1,3-4,7-10H,2,5-6,11-16,19-21H2
InChIKeyDZKZVKWANBPGBY-UHFFFAOYSA-N
MW461.64 g/mol
LogP4.58
Rot. Bonds9

About 2-[1-benzyl-3-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylsulfanyl]ethyl]imidazolidin-2-ylidene]propanedinitrile

2-[1-benzyl-3-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylsulfanyl]ethyl]imidazolidin-2-ylidene]propanedinitrile (PubChem CID 139601846) has the molecular formula C26H31N5OS and a molecular weight of 461.64 g/mol. Its IUPAC name is 2-[1-benzyl-3-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylsulfanyl]ethyl]imidazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-benzyl-3-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylsulfanyl]ethyl]imidazolidin-2-ylidene]propanedinitrile
PubChem CID139601846
Molecular FormulaC26H31N5OS
Molecular Weight461.64 g/mol
Exact Mass461.22
IUPAC Name2-[1-benzyl-3-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylsulfanyl]ethyl]imidazolidin-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1N(CCSCc2ccc(CN3CCCCC3)o2)CCN1Cc1ccccc1
InChIInChI=1S/C26H31N5OS/c27-17-23(18-28)26-30(13-14-31(26)19-22-7-3-1-4-8-22)15-16-33-21-25-10-9-24(32-25)20-29-11-5-2-6-12-29/h1,3-4,7-10H,2,5-6,11-16,19-21H2
InChIKeyDZKZVKWANBPGBY-UHFFFAOYSA-N
XLogP4.58
TPSA70.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.64
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[2-[[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methylsulfanyl]ethylsulfanyl]urea
CID 88768821
1-benzylazepane
CID 10954328
2-[1-[(3,5-dimethylphenyl)methyl]-3-[2-[ethyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]amino]ethyl]imidazolidin-2-ylidene]propanedinitrile
CID 10207739
[5-(azocan-1-ylmethyl)furan-2-yl]methanol
CID 115879764
oxalic acid;5-(piperidin-1-ylmethyl)furan-2-carboxylic acid
CID 45156284
3-[3-[(3,5-dichlorophenyl)methyl]-2-(dicyanomethylidene)imidazolidin-1-yl]propanoic acid
CID 86592982
N-(2-cyanophenyl)-5-(piperidin-1-ylmethyl)furan-2-carboxamide
CID 19416050
2-[1-(1-benzylpiperidin-4-yl)-3-(3-morpholin-4-ylpropyl)imidazolidin-2-ylidene]propanedinitrile
CID 86632537
N-(2,6-dichlorophenyl)-5-(piperidin-1-ylmethyl)furan-2-carboxamide
CID 19415907
3-(4-benzyl-1,4-diazepan-1-yl)propanenitrile
CID 131217924
3-benzylsulfanyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 46767858
3-benzylsulfanyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 46767349

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-3-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylsulfanyl]ethyl]imidazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[1-benzyl-3-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylsulfanyl]ethyl]imidazolidin-2-ylidene]propanedinitrile (CID 139601846) is 2-[1-benzyl-3-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylsulfanyl]ethyl]imidazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[1-benzyl-3-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylsulfanyl]ethyl]imidazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[1-benzyl-3-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylsulfanyl]ethyl]imidazolidin-2-ylidene]propanedinitrile is N#CC(C#N)=C1N(CCSCc2ccc(CN3CCCCC3)o2)CCN1Cc1ccccc1.
What is the InChIKey of 2-[1-benzyl-3-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylsulfanyl]ethyl]imidazolidin-2-ylidene]propanedinitrile?
The InChIKey is DZKZVKWANBPGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5OS/c27-17-23(18-28)26-30(13-14-31(26)19-22-7-3-1-4-8-22)15-16-33-21-25-10-9-24(32-25)20-29-11-5-2-6-12-29/h1,3-4,7-10H,2,5-6,11-16,19-21H2.
What are the key properties of 2-[1-benzyl-3-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylsulfanyl]ethyl]imidazolidin-2-ylidene]propanedinitrile?
2-[1-benzyl-3-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylsulfanyl]ethyl]imidazolidin-2-ylidene]propanedinitrile has a molecular weight of 461.64 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-3-[2-[[5-(piperidin-1-ylmethyl)furan-2-yl]methylsulfanyl]ethyl]imidazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 139601846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).