2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]pyridine-3-carbonitrile

C16H20N4OS — CID 134142586

IUPAC2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]pyridine-3-carbonitrile
SMILESCN(C)Cc1ccc(CSCCNc2ncccc2C#N)o1
InChIInChI=1S/C16H20N4OS/c1-20(2)11-14-5-6-15(21-14)12-22-9-8-19-16-13(10-17)4-3-7-18-16/h3-7H,8-9,11-12H2,1-2H3,(H,18,19)
InChIKeyXPQARXHJKZMDKV-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.95
Rot. Bonds8

About 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]pyridine-3-carbonitrile

2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]pyridine-3-carbonitrile (PubChem CID 134142586) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]pyridine-3-carbonitrile
PubChem CID134142586
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]pyridine-3-carbonitrile
SMILESCN(C)Cc1ccc(CSCCNc2ncccc2C#N)o1
InChIInChI=1S/C16H20N4OS/c1-20(2)11-14-5-6-15(21-14)12-22-9-8-19-16-13(10-17)4-3-7-18-16/h3-7H,8-9,11-12H2,1-2H3,(H,18,19)
InChIKeyXPQARXHJKZMDKV-UHFFFAOYSA-N
XLogP2.95
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]pyridine-3-carbonitrile?
The IUPAC name of 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]pyridine-3-carbonitrile (CID 134142586) is 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]pyridine-3-carbonitrile?
The canonical SMILES for 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]pyridine-3-carbonitrile is CN(C)Cc1ccc(CSCCNc2ncccc2C#N)o1.
What is the InChIKey of 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]pyridine-3-carbonitrile?
The InChIKey is XPQARXHJKZMDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-20(2)11-14-5-6-15(21-14)12-22-9-8-19-16-13(10-17)4-3-7-18-16/h3-7H,8-9,11-12H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]pyridine-3-carbonitrile?
2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]pyridine-3-carbonitrile has a molecular weight of 316.43 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 134142586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).