(2R)-2-(1,3-benzoxazol-2-yl)-3-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile

C18H17N3O2S — CID 95310419

IUPAC(2R)-2-(1,3-benzoxazol-2-yl)-3-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile
SMILESCc1nc(C(C)(C)C)sc1C(=O)[C@H](C#N)c1nc2ccccc2o1
InChIInChI=1S/C18H17N3O2S/c1-10-15(24-17(20-10)18(2,3)4)14(22)11(9-19)16-21-12-7-5-6-8-13(12)23-16/h5-8,11H,1-4H3/t11-/m0/s1
InChIKeyPXGJCMDJVCGXCN-NSHDSACASA-N
MW339.42 g/mol
LogP4.38
Rot. Bonds3

About (2R)-2-(1,3-benzoxazol-2-yl)-3-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile

(2R)-2-(1,3-benzoxazol-2-yl)-3-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile (PubChem CID 95310419) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is (2R)-2-(1,3-benzoxazol-2-yl)-3-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name(2R)-2-(1,3-benzoxazol-2-yl)-3-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile
PubChem CID95310419
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name(2R)-2-(1,3-benzoxazol-2-yl)-3-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile
SMILESCc1nc(C(C)(C)C)sc1C(=O)[C@H](C#N)c1nc2ccccc2o1
InChIInChI=1S/C18H17N3O2S/c1-10-15(24-17(20-10)18(2,3)4)14(22)11(9-19)16-21-12-7-5-6-8-13(12)23-16/h5-8,11H,1-4H3/t11-/m0/s1
InChIKeyPXGJCMDJVCGXCN-NSHDSACASA-N
XLogP4.38
TPSA79.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzoxazol-2-yl)-3-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile?
The IUPAC name of (2R)-2-(1,3-benzoxazol-2-yl)-3-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile (CID 95310419) is (2R)-2-(1,3-benzoxazol-2-yl)-3-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile.
What is the SMILES notation for (2R)-2-(1,3-benzoxazol-2-yl)-3-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile?
The canonical SMILES for (2R)-2-(1,3-benzoxazol-2-yl)-3-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile is Cc1nc(C(C)(C)C)sc1C(=O)[C@H](C#N)c1nc2ccccc2o1.
What is the InChIKey of (2R)-2-(1,3-benzoxazol-2-yl)-3-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile?
The InChIKey is PXGJCMDJVCGXCN-NSHDSACASA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-10-15(24-17(20-10)18(2,3)4)14(22)11(9-19)16-21-12-7-5-6-8-13(12)23-16/h5-8,11H,1-4H3/t11-/m0/s1.
What are the key properties of (2R)-2-(1,3-benzoxazol-2-yl)-3-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile?
(2R)-2-(1,3-benzoxazol-2-yl)-3-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile has a molecular weight of 339.42 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzoxazol-2-yl)-3-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-3-oxopropanenitrile is sourced from PubChem (CID 95310419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).