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

C17H14N4O2S2 — CID 8949230

IUPAC(2R)-4-[(5-benzyl-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(Cc3ccccc3)o2)n1
InChIInChI=1S/C17H14N4O2S2/c1-11-9-24-16(19-11)13(8-18)14(22)10-25-17-21-20-15(23-17)7-12-5-3-2-4-6-12/h2-6,9,13H,7,10H2,1H3/t13-/m1/s1
InChIKeyCLNLRXFMPDAQAB-CYBMUJFWSA-N
MW370.46 g/mol
LogP3.39
Rot. Bonds7

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

(2R)-4-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (PubChem CID 8949230) has the molecular formula C17H14N4O2S2 and a molecular weight of 370.46 g/mol. Its IUPAC name is (2R)-4-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.

Molecular Properties

Compound Name(2R)-4-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
PubChem CID8949230
Molecular FormulaC17H14N4O2S2
Molecular Weight370.46 g/mol
Exact Mass370.06
IUPAC Name(2R)-4-[(5-benzyl-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(Cc3ccccc3)o2)n1
InChIInChI=1S/C17H14N4O2S2/c1-11-9-24-16(19-11)13(8-18)14(22)10-25-17-21-20-15(23-17)7-12-5-3-2-4-6-12/h2-6,9,13H,7,10H2,1H3/t13-/m1/s1
InChIKeyCLNLRXFMPDAQAB-CYBMUJFWSA-N
XLogP3.39
TPSA92.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The IUPAC name of (2R)-4-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (CID 8949230) is (2R)-4-[(5-benzyl-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-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The canonical SMILES for (2R)-4-[(5-benzyl-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(Cc3ccccc3)o2)n1.
What is the InChIKey of (2R)-4-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The InChIKey is CLNLRXFMPDAQAB-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H14N4O2S2/c1-11-9-24-16(19-11)13(8-18)14(22)10-25-17-21-20-15(23-17)7-12-5-3-2-4-6-12/h2-6,9,13H,7,10H2,1H3/t13-/m1/s1.
What are the key properties of (2R)-4-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
(2R)-4-[(5-benzyl-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 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is sourced from PubChem (CID 8949230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).