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4-[2-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-2-oxoethyl]benzonitrile

C23H18N4OS2 — CID 159819083

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[2-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-2-oxoethyl]benzonitrile
SMILESCc1nc(C)c(-c2csc(Cc3ccc(C(=O)Cc4ccc(C#N)cc4)cn3)n2)s1
InChIInChI=1S/C23H18N4OS2/c1-14-23(30-15(2)26-14)20-13-29-22(27-20)10-19-8-7-18(12-25-19)21(28)9-16-3-5-17(11-24)6-4-16/h3-8,12-13H,9-10H2,1-2H3
InChIKeyNLZOGDHXKWQFHZ-UHFFFAOYSA-N
MW430.56 g/mol
LogP5.17
Rot. Bonds6

About 4-[2-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-2-oxoethyl]benzonitrile

4-[2-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-2-oxoethyl]benzonitrile (PubChem CID 159819083) has the molecular formula C23H18N4OS2 and a molecular weight of 430.56 g/mol. Its IUPAC name is 4-[2-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-2-oxoethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-2-oxoethyl]benzonitrile
PubChem CID159819083
Molecular FormulaC23H18N4OS2
Molecular Weight430.56 g/mol
Exact Mass430.09
IUPAC Name4-[2-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-2-oxoethyl]benzonitrile
SMILESCc1nc(C)c(-c2csc(Cc3ccc(C(=O)Cc4ccc(C#N)cc4)cn3)n2)s1
InChIInChI=1S/C23H18N4OS2/c1-14-23(30-15(2)26-14)20-13-29-22(27-20)10-19-8-7-18(12-25-19)21(28)9-16-3-5-17(11-24)6-4-16/h3-8,12-13H,9-10H2,1-2H3
InChIKeyNLZOGDHXKWQFHZ-UHFFFAOYSA-N
XLogP5.17
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.56
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-2-oxoethyl]benzonitrile?
The IUPAC name of 4-[2-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-2-oxoethyl]benzonitrile (CID 159819083) is 4-[2-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-2-oxoethyl]benzonitrile.
What is the SMILES notation for 4-[2-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-2-oxoethyl]benzonitrile?
The canonical SMILES for 4-[2-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-2-oxoethyl]benzonitrile is Cc1nc(C)c(-c2csc(Cc3ccc(C(=O)Cc4ccc(C#N)cc4)cn3)n2)s1.
What is the InChIKey of 4-[2-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-2-oxoethyl]benzonitrile?
The InChIKey is NLZOGDHXKWQFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4OS2/c1-14-23(30-15(2)26-14)20-13-29-22(27-20)10-19-8-7-18(12-25-19)21(28)9-16-3-5-17(11-24)6-4-16/h3-8,12-13H,9-10H2,1-2H3.
What are the key properties of 4-[2-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-2-oxoethyl]benzonitrile?
4-[2-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-2-oxoethyl]benzonitrile has a molecular weight of 430.56 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-2-oxoethyl]benzonitrile is sourced from PubChem (CID 159819083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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