[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate

C21H20BrN3O4S — CID 155945469

IUPAC[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCc1cccc(-c2nnc(COC(=O)C(C)SCC(=O)Nc3ccc(Br)cc3)o2)c1
InChIInChI=1S/C21H20BrN3O4S/c1-13-4-3-5-15(10-13)20-25-24-19(29-20)11-28-21(27)14(2)30-12-18(26)23-17-8-6-16(22)7-9-17/h3-10,14H,11-12H2,1-2H3,(H,23,26)
InChIKeyASQRDVDSJFXYTF-UHFFFAOYSA-N
MW490.38 g/mol
LogP4.61
Rot. Bonds8

About [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate

[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 155945469) has the molecular formula C21H20BrN3O4S and a molecular weight of 490.38 g/mol. Its IUPAC name is [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Name[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate
PubChem CID155945469
Molecular FormulaC21H20BrN3O4S
Molecular Weight490.38 g/mol
Exact Mass489.04
IUPAC Name[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCc1cccc(-c2nnc(COC(=O)C(C)SCC(=O)Nc3ccc(Br)cc3)o2)c1
InChIInChI=1S/C21H20BrN3O4S/c1-13-4-3-5-15(10-13)20-25-24-19(29-20)11-28-21(27)14(2)30-12-18(26)23-17-8-6-16(22)7-9-17/h3-10,14H,11-12H2,1-2H3,(H,23,26)
InChIKeyASQRDVDSJFXYTF-UHFFFAOYSA-N
XLogP4.61
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.38
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-acetamidobenzoate
CID 9015747
[2-oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] (2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 41295015
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 7211382
N-[4-(difluoromethoxy)phenyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5161335
N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5116568
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-phenylsulfanylpropanoate
CID 78546049
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methylindole-2-carboxylate
CID 166189516
3-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 110334389
2-benzylsulfanyl-N-[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]acetamide
CID 1293770
(3-methyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 32751861
N-(4-bromophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4535489
(2S)-N-(4-ethylphenyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7417155

Frequently Asked Questions

What is the IUPAC name of [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate (CID 155945469) is [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate is Cc1cccc(-c2nnc(COC(=O)C(C)SCC(=O)Nc3ccc(Br)cc3)o2)c1.
What is the InChIKey of [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is ASQRDVDSJFXYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O4S/c1-13-4-3-5-15(10-13)20-25-24-19(29-20)11-28-21(27)14(2)30-12-18(26)23-17-8-6-16(22)7-9-17/h3-10,14H,11-12H2,1-2H3,(H,23,26).
What are the key properties of [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate?
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 490.38 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 155945469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).