4,5,6-trimethyl-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile

C22H23N3S2 — CID 7491705

IUPAC4,5,6-trimethyl-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile
SMILESCc1nc(SCc2csc(-c3ccc(C(C)C)cc3)n2)c(C#N)c(C)c1C
InChIInChI=1S/C22H23N3S2/c1-13(2)17-6-8-18(9-7-17)21-25-19(11-26-21)12-27-22-20(10-23)15(4)14(3)16(5)24-22/h6-9,11,13H,12H2,1-5H3
InChIKeyOWQHKNHHBUGGFL-UHFFFAOYSA-N
MW393.58 g/mol
LogP6.42
Rot. Bonds5

About 4,5,6-trimethyl-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile

4,5,6-trimethyl-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 7491705) has the molecular formula C22H23N3S2 and a molecular weight of 393.58 g/mol. Its IUPAC name is 4,5,6-trimethyl-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4,5,6-trimethyl-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile
PubChem CID7491705
Molecular FormulaC22H23N3S2
Molecular Weight393.58 g/mol
Exact Mass393.13
IUPAC Name4,5,6-trimethyl-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile
SMILESCc1nc(SCc2csc(-c3ccc(C(C)C)cc3)n2)c(C#N)c(C)c1C
InChIInChI=1S/C22H23N3S2/c1-13(2)17-6-8-18(9-7-17)21-25-19(11-26-21)12-27-22-20(10-23)15(4)14(3)16(5)24-22/h6-9,11,13H,12H2,1-5H3
InChIKeyOWQHKNHHBUGGFL-UHFFFAOYSA-N
XLogP6.42
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.58
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4,5,6-trimethyl-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile with MolForge

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Related Compounds

4,6-dimethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile
CID 4858805
4-(chloromethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 2095697
4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 8723527
2-ethylsulfanyl-4,5,6-trimethylpyridine-3-carbonitrile
CID 739743
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 7866892
2-amino-6-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-piperidin-1-ylpyridine-3,5-dicarbonitrile
CID 24968474
4-(2-chloroethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 82091885
3-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methylsulfanyl]-5,6-dimethylpyridazine-4-carbonitrile
CID 75501154
5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-amine
CID 2388230
2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-ethoxyphenyl)-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile
CID 123494052
(2S,3S)-1,4-bis[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]butane-2,3-diol
CID 98082805
2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 43020956

Frequently Asked Questions

What is the IUPAC name of 4,5,6-trimethyl-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 4,5,6-trimethyl-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile (CID 7491705) is 4,5,6-trimethyl-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4,5,6-trimethyl-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 4,5,6-trimethyl-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile is Cc1nc(SCc2csc(-c3ccc(C(C)C)cc3)n2)c(C#N)c(C)c1C.
What is the InChIKey of 4,5,6-trimethyl-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is OWQHKNHHBUGGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3S2/c1-13(2)17-6-8-18(9-7-17)21-25-19(11-26-21)12-27-22-20(10-23)15(4)14(3)16(5)24-22/h6-9,11,13H,12H2,1-5H3.
What are the key properties of 4,5,6-trimethyl-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile?
4,5,6-trimethyl-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 393.58 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trimethyl-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 7491705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).