[2-(tert-butylamino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate

C17H21N3O4S — CID 18155183

IUPAC[2-(tert-butylamino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
SMILESCc1noc(CSc2ccccc2C(=O)OCC(=O)NC(C)(C)C)n1
InChIInChI=1S/C17H21N3O4S/c1-11-18-15(24-20-11)10-25-13-8-6-5-7-12(13)16(22)23-9-14(21)19-17(2,3)4/h5-8H,9-10H2,1-4H3,(H,19,21)
InChIKeyVBCVQTIHDDUQAK-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.74
Rot. Bonds6

About [2-(tert-butylamino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate

[2-(tert-butylamino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate (PubChem CID 18155183) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
PubChem CID18155183
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
SMILESCc1noc(CSc2ccccc2C(=O)OCC(=O)NC(C)(C)C)n1
InChIInChI=1S/C17H21N3O4S/c1-11-18-15(24-20-11)10-25-13-8-6-5-7-12(13)16(22)23-9-14(21)19-17(2,3)4/h5-8H,9-10H2,1-4H3,(H,19,21)
InChIKeyVBCVQTIHDDUQAK-UHFFFAOYSA-N
XLogP2.74
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(tert-butylamino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate with MolForge

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 18155168
[2-(cyclopentylamino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 18155172
[2-(3-chloroanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 30392152
[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 36893386
[2-oxo-2-(2-phenoxyanilino)ethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 30392133
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 46517523
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 30392277
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 43046900
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 46530154
(4-methylsulfanylphenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 46530236
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 33225955
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 36892865

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate (CID 18155183) is [2-(tert-butylamino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate is Cc1noc(CSc2ccccc2C(=O)OCC(=O)NC(C)(C)C)n1.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate?
The InChIKey is VBCVQTIHDDUQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-11-18-15(24-20-11)10-25-13-8-6-5-7-12(13)16(22)23-9-14(21)19-17(2,3)4/h5-8H,9-10H2,1-4H3,(H,19,21).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate?
[2-(tert-butylamino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate has a molecular weight of 363.44 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 18155183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).