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

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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Related Compounds

1-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-3-phenylpropan-1-one
CID 147398133
cyclohexyl-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]methanone
CID 158200181
2-[(1S,5R)-8-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetonitrile
CID 153081175
[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-(1,4-oxazepan-4-yl)methanone
CID 146956911
2,4-dimethyl-5-[2-[[5-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]-2-pyridinyl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole
CID 148631708
1-[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]methyl]-3-pyridinyl]-2-[1-(trifluoromethyl)cyclopropyl]ethanone;hydrochloride
CID 162202891
3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-4-ethoxybenzamide
CID 157087851
2,4-dimethyl-5-[2-(pyridin-3-ylmethyl)-1,3-thiazol-4-yl]-1,3-thiazole
CID 149358576
6-[(4-cyanophenyl)methyl]pyridine-3-carboxamide
CID 59717870
1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylsulfonylphenyl)propan-2-one
CID 159152454
1-[4-[2-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]acetyl]-1,3-thiazol-2-yl]propan-2-one
CID 158164479
1-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]ethanone
CID 144814251

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).