methyl 2-[4-[[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]amino]phenyl]acetate

C16H15N3O3S — CID 110456627

IUPACmethyl 2-[4-[[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Nc2nnc(Cc3cccs3)o2)cc1
InChIInChI=1S/C16H15N3O3S/c1-21-15(20)9-11-4-6-12(7-5-11)17-16-19-18-14(22-16)10-13-3-2-8-23-13/h2-8H,9-10H2,1H3,(H,17,19)
InChIKeyKGZZSAAGTSUYAC-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.18
Rot. Bonds6

About methyl 2-[4-[[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]amino]phenyl]acetate

methyl 2-[4-[[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]amino]phenyl]acetate (PubChem CID 110456627) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is methyl 2-[4-[[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]amino]phenyl]acetate
PubChem CID110456627
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Namemethyl 2-[4-[[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Nc2nnc(Cc3cccs3)o2)cc1
InChIInChI=1S/C16H15N3O3S/c1-21-15(20)9-11-4-6-12(7-5-11)17-16-19-18-14(22-16)10-13-3-2-8-23-13/h2-8H,9-10H2,1H3,(H,17,19)
InChIKeyKGZZSAAGTSUYAC-UHFFFAOYSA-N
XLogP3.18
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]amino]phenyl]acetate with MolForge

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Related Compounds

methyl 2-[4-[[5-[(4-aminophenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]acetate
CID 110456628
N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 42109993
N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-thiophen-2-ylacetamide
CID 43975305
2-methyl-5-(thiophen-2-ylmethyl)-1,3,4-oxadiazole
CID 131065798
N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-thiophen-2-ylacetamide
CID 43974762
N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 45284041
methyl 2-[4-(thiophene-2-carbonyl)phenyl]acetate
CID 21391799
methyl 3-oxo-4-thiophen-2-ylbutanoate
CID 165358561
methyl 2-[4-(4-methoxyanilino)phenyl]acetate
CID 82535736
5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-amine
CID 16768121
[2-(4-ethylanilino)-2-oxoethyl] 2-thiophen-2-ylacetate
CID 7799264
2-(4-methylphenyl)-N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43973334

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]amino]phenyl]acetate (CID 110456627) is methyl 2-[4-[[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]amino]phenyl]acetate is COC(=O)Cc1ccc(Nc2nnc(Cc3cccs3)o2)cc1.
What is the InChIKey of methyl 2-[4-[[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]amino]phenyl]acetate?
The InChIKey is KGZZSAAGTSUYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-21-15(20)9-11-4-6-12(7-5-11)17-16-19-18-14(22-16)10-13-3-2-8-23-13/h2-8H,9-10H2,1H3,(H,17,19).
What are the key properties of methyl 2-[4-[[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]amino]phenyl]acetate?
methyl 2-[4-[[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]amino]phenyl]acetate has a molecular weight of 329.38 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]amino]phenyl]acetate is sourced from PubChem (CID 110456627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).