5-[2-[cyano(cyclopentylidene)methyl]-1,3-thiazol-4-yl]-6-methyl-2-propylsulfanylpyridine-3-carbonitrile

C20H20N4S2 — CID 3235640

IUPAC5-[2-[cyano(cyclopentylidene)methyl]-1,3-thiazol-4-yl]-6-methyl-2-propylsulfanylpyridine-3-carbonitrile
SMILESCCCSc1nc(C)c(-c2csc(C(C#N)=C3CCCC3)n2)cc1C#N
InChIInChI=1S/C20H20N4S2/c1-3-8-25-19-15(10-21)9-16(13(2)23-19)18-12-26-20(24-18)17(11-22)14-6-4-5-7-14/h9,12H,3-8H2,1-2H3
InChIKeyWWRZBXNMCDMKHB-UHFFFAOYSA-N
MW380.54 g/mol
LogP5.74
Rot. Bonds5

About 5-[2-[cyano(cyclopentylidene)methyl]-1,3-thiazol-4-yl]-6-methyl-2-propylsulfanylpyridine-3-carbonitrile

5-[2-[cyano(cyclopentylidene)methyl]-1,3-thiazol-4-yl]-6-methyl-2-propylsulfanylpyridine-3-carbonitrile (PubChem CID 3235640) has the molecular formula C20H20N4S2 and a molecular weight of 380.54 g/mol. Its IUPAC name is 5-[2-[cyano(cyclopentylidene)methyl]-1,3-thiazol-4-yl]-6-methyl-2-propylsulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-[cyano(cyclopentylidene)methyl]-1,3-thiazol-4-yl]-6-methyl-2-propylsulfanylpyridine-3-carbonitrile
PubChem CID3235640
Molecular FormulaC20H20N4S2
Molecular Weight380.54 g/mol
Exact Mass380.11
IUPAC Name5-[2-[cyano(cyclopentylidene)methyl]-1,3-thiazol-4-yl]-6-methyl-2-propylsulfanylpyridine-3-carbonitrile
SMILESCCCSc1nc(C)c(-c2csc(C(C#N)=C3CCCC3)n2)cc1C#N
InChIInChI=1S/C20H20N4S2/c1-3-8-25-19-15(10-21)9-16(13(2)23-19)18-12-26-20(24-18)17(11-22)14-6-4-5-7-14/h9,12H,3-8H2,1-2H3
InChIKeyWWRZBXNMCDMKHB-UHFFFAOYSA-N
XLogP5.74
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.54
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[cyano(cyclopentylidene)methyl]-1,3-thiazol-4-yl]-6-methyl-2-propylsulfanylpyridine-3-carbonitrile?
The IUPAC name of 5-[2-[cyano(cyclopentylidene)methyl]-1,3-thiazol-4-yl]-6-methyl-2-propylsulfanylpyridine-3-carbonitrile (CID 3235640) is 5-[2-[cyano(cyclopentylidene)methyl]-1,3-thiazol-4-yl]-6-methyl-2-propylsulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-[cyano(cyclopentylidene)methyl]-1,3-thiazol-4-yl]-6-methyl-2-propylsulfanylpyridine-3-carbonitrile?
The canonical SMILES for 5-[2-[cyano(cyclopentylidene)methyl]-1,3-thiazol-4-yl]-6-methyl-2-propylsulfanylpyridine-3-carbonitrile is CCCSc1nc(C)c(-c2csc(C(C#N)=C3CCCC3)n2)cc1C#N.
What is the InChIKey of 5-[2-[cyano(cyclopentylidene)methyl]-1,3-thiazol-4-yl]-6-methyl-2-propylsulfanylpyridine-3-carbonitrile?
The InChIKey is WWRZBXNMCDMKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4S2/c1-3-8-25-19-15(10-21)9-16(13(2)23-19)18-12-26-20(24-18)17(11-22)14-6-4-5-7-14/h9,12H,3-8H2,1-2H3.
What are the key properties of 5-[2-[cyano(cyclopentylidene)methyl]-1,3-thiazol-4-yl]-6-methyl-2-propylsulfanylpyridine-3-carbonitrile?
5-[2-[cyano(cyclopentylidene)methyl]-1,3-thiazol-4-yl]-6-methyl-2-propylsulfanylpyridine-3-carbonitrile has a molecular weight of 380.54 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[cyano(cyclopentylidene)methyl]-1,3-thiazol-4-yl]-6-methyl-2-propylsulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 3235640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).