4-tert-butyl-N-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide

C20H28N4O3S — CID 7502239

IUPAC4-tert-butyl-N-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCc2nnc(SCCN3CCOCC3)o2)cc1
InChIInChI=1S/C20H28N4O3S/c1-20(2,3)16-6-4-15(5-7-16)18(25)21-14-17-22-23-19(27-17)28-13-10-24-8-11-26-12-9-24/h4-7H,8-14H2,1-3H3,(H,21,25)
InChIKeyAJWFWSHNCLRFED-UHFFFAOYSA-N
MW404.54 g/mol
LogP2.72
Rot. Bonds7

About 4-tert-butyl-N-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide

4-tert-butyl-N-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide (PubChem CID 7502239) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 4-tert-butyl-N-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
PubChem CID7502239
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name4-tert-butyl-N-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCc2nnc(SCCN3CCOCC3)o2)cc1
InChIInChI=1S/C20H28N4O3S/c1-20(2,3)16-6-4-15(5-7-16)18(25)21-14-17-22-23-19(27-17)28-13-10-24-8-11-26-12-9-24/h4-7H,8-14H2,1-3H3,(H,21,25)
InChIKeyAJWFWSHNCLRFED-UHFFFAOYSA-N
XLogP2.72
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-tert-butyl-N-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide with MolForge

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Related Compounds

N-[[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7205201
4-methoxy-N-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 23797546
2,6-difluoro-N-[[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502463
(2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 7502261
(2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 7502260
N-[[5-(2-morpholin-4-ium-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502167
4-tert-butyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 9481155
4-tert-butyl-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 110319544
2-methyl-3-nitro-N-[[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502517
4-fluoro-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7205260
4-N-tert-butyl-1-N-(2-morpholin-4-ylethyl)benzene-1,4-dicarboxamide
CID 109045886
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2155800

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide (CID 7502239) is 4-tert-butyl-N-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide is CC(C)(C)c1ccc(C(=O)NCc2nnc(SCCN3CCOCC3)o2)cc1.
What is the InChIKey of 4-tert-butyl-N-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The InChIKey is AJWFWSHNCLRFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-20(2,3)16-6-4-15(5-7-16)18(25)21-14-17-22-23-19(27-17)28-13-10-24-8-11-26-12-9-24/h4-7H,8-14H2,1-3H3,(H,21,25).
What are the key properties of 4-tert-butyl-N-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide?
4-tert-butyl-N-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide has a molecular weight of 404.54 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[5-(2-morpholin-4-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide is sourced from PubChem (CID 7502239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).