4-acetyl-2-[2-(4-tert-butyl-1,3-thiazol-2-yl)morpholin-4-yl]benzonitrile

C20H23N3O2S — CID 133457235

IUPAC4-acetyl-2-[2-(4-tert-butyl-1,3-thiazol-2-yl)morpholin-4-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(N2CCOC(c3nc(C(C)(C)C)cs3)C2)c1
InChIInChI=1S/C20H23N3O2S/c1-13(24)14-5-6-15(10-21)16(9-14)23-7-8-25-17(11-23)19-22-18(12-26-19)20(2,3)4/h5-6,9,12,17H,7-8,11H2,1-4H3
InChIKeyHKHRETGQILCOOX-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.09
Rot. Bonds3

About 4-acetyl-2-[2-(4-tert-butyl-1,3-thiazol-2-yl)morpholin-4-yl]benzonitrile

4-acetyl-2-[2-(4-tert-butyl-1,3-thiazol-2-yl)morpholin-4-yl]benzonitrile (PubChem CID 133457235) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 4-acetyl-2-[2-(4-tert-butyl-1,3-thiazol-2-yl)morpholin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[2-(4-tert-butyl-1,3-thiazol-2-yl)morpholin-4-yl]benzonitrile
PubChem CID133457235
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name4-acetyl-2-[2-(4-tert-butyl-1,3-thiazol-2-yl)morpholin-4-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(N2CCOC(c3nc(C(C)(C)C)cs3)C2)c1
InChIInChI=1S/C20H23N3O2S/c1-13(24)14-5-6-15(10-21)16(9-14)23-7-8-25-17(11-23)19-22-18(12-26-19)20(2,3)4/h5-6,9,12,17H,7-8,11H2,1-4H3
InChIKeyHKHRETGQILCOOX-UHFFFAOYSA-N
XLogP4.09
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[2-(4-tert-butyl-1,3-thiazol-2-yl)morpholin-4-yl]benzonitrile?
The IUPAC name of 4-acetyl-2-[2-(4-tert-butyl-1,3-thiazol-2-yl)morpholin-4-yl]benzonitrile (CID 133457235) is 4-acetyl-2-[2-(4-tert-butyl-1,3-thiazol-2-yl)morpholin-4-yl]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[2-(4-tert-butyl-1,3-thiazol-2-yl)morpholin-4-yl]benzonitrile?
The canonical SMILES for 4-acetyl-2-[2-(4-tert-butyl-1,3-thiazol-2-yl)morpholin-4-yl]benzonitrile is CC(=O)c1ccc(C#N)c(N2CCOC(c3nc(C(C)(C)C)cs3)C2)c1.
What is the InChIKey of 4-acetyl-2-[2-(4-tert-butyl-1,3-thiazol-2-yl)morpholin-4-yl]benzonitrile?
The InChIKey is HKHRETGQILCOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-13(24)14-5-6-15(10-21)16(9-14)23-7-8-25-17(11-23)19-22-18(12-26-19)20(2,3)4/h5-6,9,12,17H,7-8,11H2,1-4H3.
What are the key properties of 4-acetyl-2-[2-(4-tert-butyl-1,3-thiazol-2-yl)morpholin-4-yl]benzonitrile?
4-acetyl-2-[2-(4-tert-butyl-1,3-thiazol-2-yl)morpholin-4-yl]benzonitrile has a molecular weight of 369.49 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[2-(4-tert-butyl-1,3-thiazol-2-yl)morpholin-4-yl]benzonitrile is sourced from PubChem (CID 133457235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).