(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate

C20H19N5O6S — CID 55494271

IUPAC(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
SMILESCSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)OCc1nc(-c2cccnc2)no1
InChIInChI=1S/C20H19N5O6S/c1-32-9-7-16(22-19(26)13-4-2-6-15(10-13)25(28)29)20(27)30-12-17-23-18(24-31-17)14-5-3-8-21-11-14/h2-6,8,10-11,16H,7,9,12H2,1H3,(H,22,26)
InChIKeyGAGNZOFNKCKMJC-UHFFFAOYSA-N
MW457.47 g/mol
LogP2.63
Rot. Bonds10

About (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate

(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate (PubChem CID 55494271) has the molecular formula C20H19N5O6S and a molecular weight of 457.47 g/mol. Its IUPAC name is (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate.

Molecular Properties

Compound Name(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
PubChem CID55494271
Molecular FormulaC20H19N5O6S
Molecular Weight457.47 g/mol
Exact Mass457.11
IUPAC Name(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
SMILESCSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)OCc1nc(-c2cccnc2)no1
InChIInChI=1S/C20H19N5O6S/c1-32-9-7-16(22-19(26)13-4-2-6-15(10-13)25(28)29)20(27)30-12-17-23-18(24-31-17)14-5-3-8-21-11-14/h2-6,8,10-11,16H,7,9,12H2,1H3,(H,22,26)
InChIKeyGAGNZOFNKCKMJC-UHFFFAOYSA-N
XLogP2.63
TPSA150.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-methoxy-5-methylphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55384458
(2R)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 7063439
(5-bromo-2-methoxyphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55391129
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 29406255
(2-morpholin-4-yl-2-oxoethyl) 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55324212
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55324009
(3-chloro-1-benzothiophen-2-yl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 43035847
[2-(2-methoxyanilino)-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55323985
methyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2213237
(5-phenyl-1,3-oxazol-2-yl)methyl 2-[(3-nitrobenzoyl)amino]propanoate
CID 55309489
3-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]butanoic acid
CID 119221525
[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55400254

Frequently Asked Questions

What is the IUPAC name of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate?
The IUPAC name of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate (CID 55494271) is (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate.
What is the SMILES notation for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate?
The canonical SMILES for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate is CSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)OCc1nc(-c2cccnc2)no1.
What is the InChIKey of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate?
The InChIKey is GAGNZOFNKCKMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O6S/c1-32-9-7-16(22-19(26)13-4-2-6-15(10-13)25(28)29)20(27)30-12-17-23-18(24-31-17)14-5-3-8-21-11-14/h2-6,8,10-11,16H,7,9,12H2,1H3,(H,22,26).
What are the key properties of (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate?
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate has a molecular weight of 457.47 g/mol, XLogP of 2.63, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate is sourced from PubChem (CID 55494271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).