(2R)-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

C17H14N4O2S2 — CID 8953573

IUPAC(2R)-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
SMILESCc1csc([C@H](C#N)C(=O)CSc2nnc(-c3ccccc3C)o2)n1
InChIInChI=1S/C17H14N4O2S2/c1-10-5-3-4-6-12(10)15-20-21-17(23-15)25-9-14(22)13(7-18)16-19-11(2)8-24-16/h3-6,8,13H,9H2,1-2H3/t13-/m1/s1
InChIKeyZWVIHXBTRPCLJA-CYBMUJFWSA-N
MW370.46 g/mol
LogP3.78
Rot. Bonds6

About (2R)-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

(2R)-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (PubChem CID 8953573) has the molecular formula C17H14N4O2S2 and a molecular weight of 370.46 g/mol. Its IUPAC name is (2R)-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.

Molecular Properties

Compound Name(2R)-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
PubChem CID8953573
Molecular FormulaC17H14N4O2S2
Molecular Weight370.46 g/mol
Exact Mass370.06
IUPAC Name(2R)-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
SMILESCc1csc([C@H](C#N)C(=O)CSc2nnc(-c3ccccc3C)o2)n1
InChIInChI=1S/C17H14N4O2S2/c1-10-5-3-4-6-12(10)15-20-21-17(23-15)25-9-14(22)13(7-18)16-19-11(2)8-24-16/h3-6,8,13H,9H2,1-2H3/t13-/m1/s1
InChIKeyZWVIHXBTRPCLJA-CYBMUJFWSA-N
XLogP3.78
TPSA92.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2R)-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile with MolForge

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Related Compounds

(2S)-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8953845
4-(1,3-benzoxazol-2-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 4809244
4-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 46573113
(2R)-2-(4-methyl-1,3-thiazol-2-yl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanyl-3-oxobutanenitrile
CID 8935687
(2R)-4-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 41242812
(2S)-4-(4-chlorophenyl)sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 41099344
(2S)-4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 41082511
(2S)-4-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8012831
N-(3-cyanothiophen-2-yl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7682939
(2R)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8950549
(2R)-4-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8945404
(2R)-4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8941301

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The IUPAC name of (2R)-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (CID 8953573) is (2R)-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.
What is the SMILES notation for (2R)-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The canonical SMILES for (2R)-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is Cc1csc([C@H](C#N)C(=O)CSc2nnc(-c3ccccc3C)o2)n1.
What is the InChIKey of (2R)-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The InChIKey is ZWVIHXBTRPCLJA-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H14N4O2S2/c1-10-5-3-4-6-12(10)15-20-21-17(23-15)25-9-14(22)13(7-18)16-19-11(2)8-24-16/h3-6,8,13H,9H2,1-2H3/t13-/m1/s1.
What are the key properties of (2R)-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
(2R)-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile has a molecular weight of 370.46 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is sourced from PubChem (CID 8953573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).