methyl 2-[[2-[[5-(1-methylindol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate

C21H18N4O4S — CID 46266307

IUPACmethyl 2-[[2-[[5-(1-methylindol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cc3ccccc3n2C)o1
InChIInChI=1S/C21H18N4O4S/c1-25-16-10-6-3-7-13(16)11-17(25)19-23-24-21(29-19)30-12-18(26)22-15-9-5-4-8-14(15)20(27)28-2/h3-11H,12H2,1-2H3,(H,22,26)
InChIKeyWKDYOZZMRNHSDA-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.75
Rot. Bonds6

About methyl 2-[[2-[[5-(1-methylindol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate

methyl 2-[[2-[[5-(1-methylindol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 46266307) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is methyl 2-[[2-[[5-(1-methylindol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-(1-methylindol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID46266307
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC Namemethyl 2-[[2-[[5-(1-methylindol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cc3ccccc3n2C)o1
InChIInChI=1S/C21H18N4O4S/c1-25-16-10-6-3-7-13(16)11-17(25)19-23-24-21(29-19)30-12-18(26)22-15-9-5-4-8-14(15)20(27)28-2/h3-11H,12H2,1-2H3,(H,22,26)
InChIKeyWKDYOZZMRNHSDA-UHFFFAOYSA-N
XLogP3.75
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-[[5-(1-methylindol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-tert-butyl-2-[[5-(1-methylindol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 46266290
methyl 2-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 4283660
methyl 2-[[2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 1207063
methyl 2-[[2-[[5-[4-(methanesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 3201484
methyl 2-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 3201436
dimethyl 2-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 3882527
ethyl 2-[[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 3913345
2-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 7808654
dimethyl 2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 4029708
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 1307914
methyl 2-[[2-[[5-(4-bromophenyl)-1,3-oxazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 50773749
ethyl 2-[[2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 3968403

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-(1-methylindol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[5-(1-methylindol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 46266307) is methyl 2-[[2-[[5-(1-methylindol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[5-(1-methylindol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[5-(1-methylindol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cc3ccccc3n2C)o1.
What is the InChIKey of methyl 2-[[2-[[5-(1-methylindol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is WKDYOZZMRNHSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c1-25-16-10-6-3-7-13(16)11-17(25)19-23-24-21(29-19)30-12-18(26)22-15-9-5-4-8-14(15)20(27)28-2/h3-11H,12H2,1-2H3,(H,22,26).
What are the key properties of methyl 2-[[2-[[5-(1-methylindol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[[5-(1-methylindol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 422.47 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-(1-methylindol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 46266307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).