4,6-dimethyl-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonitrile

C16H13N3OS2 — CID 40690388

IUPAC4,6-dimethyl-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCc2cc(-c3cccs3)on2)n1
InChIInChI=1S/C16H13N3OS2/c1-10-6-11(2)18-16(13(10)8-17)22-9-12-7-14(20-19-12)15-4-3-5-21-15/h3-7H,9H2,1-2H3
InChIKeyVDDUKHPKJCPHGS-UHFFFAOYSA-N
MW327.43 g/mol
LogP4.58
Rot. Bonds4

About 4,6-dimethyl-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonitrile

4,6-dimethyl-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 40690388) has the molecular formula C16H13N3OS2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 4,6-dimethyl-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonitrile
PubChem CID40690388
Molecular FormulaC16H13N3OS2
Molecular Weight327.43 g/mol
Exact Mass327.05
IUPAC Name4,6-dimethyl-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCc2cc(-c3cccs3)on2)n1
InChIInChI=1S/C16H13N3OS2/c1-10-6-11(2)18-16(13(10)8-17)22-9-12-7-14(20-19-12)15-4-3-5-21-15/h3-7H,9H2,1-2H3
InChIKeyVDDUKHPKJCPHGS-UHFFFAOYSA-N
XLogP4.58
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonitrile (CID 40690388) is 4,6-dimethyl-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCc2cc(-c3cccs3)on2)n1.
What is the InChIKey of 4,6-dimethyl-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is VDDUKHPKJCPHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS2/c1-10-6-11(2)18-16(13(10)8-17)22-9-12-7-14(20-19-12)15-4-3-5-21-15/h3-7H,9H2,1-2H3.
What are the key properties of 4,6-dimethyl-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonitrile?
4,6-dimethyl-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 327.43 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 40690388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).