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

C23H19N3O5S — CID 1207063

IUPACmethyl 2-[[2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnc(COc2ccc3ccccc3c2)o1
InChIInChI=1S/C23H19N3O5S/c1-29-22(28)18-8-4-5-9-19(18)24-20(27)14-32-23-26-25-21(31-23)13-30-17-11-10-15-6-2-3-7-16(15)12-17/h2-12H,13-14H2,1H3,(H,24,27)
InChIKeyTWHYWXWQLPHDAQ-UHFFFAOYSA-N
MW449.49 g/mol
LogP4.32
Rot. Bonds8

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

methyl 2-[[2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 1207063) has the molecular formula C23H19N3O5S and a molecular weight of 449.49 g/mol. Its IUPAC name is methyl 2-[[2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID1207063
Molecular FormulaC23H19N3O5S
Molecular Weight449.49 g/mol
Exact Mass449.10
IUPAC Namemethyl 2-[[2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnc(COc2ccc3ccccc3c2)o1
InChIInChI=1S/C23H19N3O5S/c1-29-22(28)18-8-4-5-9-19(18)24-20(27)14-32-23-26-25-21(31-23)13-30-17-11-10-15-6-2-3-7-16(15)12-17/h2-12H,13-14H2,1H3,(H,24,27)
InChIKeyTWHYWXWQLPHDAQ-UHFFFAOYSA-N
XLogP4.32
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-(2-methoxyphenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1076584
N-(2,3-dichlorophenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1334595
N-(5-chloro-2-methoxyphenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2911411
N-(4-iodo-2,6-dimethylphenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126013347
N-(2-methyl-4-nitrophenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3138214
2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(phenoxymethyl)phenyl]acetamide
CID 1175831
N-(4-bromo-3-methylphenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126013435
2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 2224692
N-(2,4-dimethoxyphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4041118
methyl 2-[[2-[[5-(1-methylindol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 46266307
N-(2,5-dimethylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1276560
2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 126345116

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 1207063) is methyl 2-[[2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nnc(COc2ccc3ccccc3c2)o1.
What is the InChIKey of methyl 2-[[2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is TWHYWXWQLPHDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5S/c1-29-22(28)18-8-4-5-9-19(18)24-20(27)14-32-23-26-25-21(31-23)13-30-17-11-10-15-6-2-3-7-16(15)12-17/h2-12H,13-14H2,1H3,(H,24,27).
What are the key properties of methyl 2-[[2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 449.49 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 1207063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).