4-[[2-[[5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid

C21H21N3O5S — CID 1286639

IUPAC4-[[2-[[5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCC(C)c1ccc(OCc2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)o2)cc1
InChIInChI=1S/C21H21N3O5S/c1-13(2)14-5-9-17(10-6-14)28-11-19-23-24-21(29-19)30-12-18(25)22-16-7-3-15(4-8-16)20(26)27/h3-10,13H,11-12H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyHRGANAKWBWJIKJ-UHFFFAOYSA-N
MW427.48 g/mol
LogP4.20
Rot. Bonds9

About 4-[[2-[[5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid

4-[[2-[[5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 1286639) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is 4-[[2-[[5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[[5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
PubChem CID1286639
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name4-[[2-[[5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCC(C)c1ccc(OCc2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)o2)cc1
InChIInChI=1S/C21H21N3O5S/c1-13(2)14-5-9-17(10-6-14)28-11-19-23-24-21(29-19)30-12-18(25)22-16-7-3-15(4-8-16)20(26)27/h3-10,13H,11-12H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyHRGANAKWBWJIKJ-UHFFFAOYSA-N
XLogP4.20
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[2-[[5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid with MolForge

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Related Compounds

methyl 4-[[2-[[5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 2193111
N-(4-chlorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 8708507
ethyl 4-[[2-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 34883175
N-(2,4-dichlorophenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126161153
N-(4-fluorophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1157896
2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 43952745
N-(4-bromo-2-methylphenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126160734
N-(3,4-dichlorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4661129
2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(phenoxymethyl)phenyl]acetamide
CID 1175831
N-(4-phenylmethoxyphenyl)-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 112786740
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3920663
2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 99944191

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[[5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid (CID 1286639) is 4-[[2-[[5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[[5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[[5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid is CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)o2)cc1.
What is the InChIKey of 4-[[2-[[5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is HRGANAKWBWJIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-13(2)14-5-9-17(10-6-14)28-11-19-23-24-21(29-19)30-12-18(25)22-16-7-3-15(4-8-16)20(26)27/h3-10,13H,11-12H2,1-2H3,(H,22,25)(H,26,27).
What are the key properties of 4-[[2-[[5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid?
4-[[2-[[5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 427.48 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[5-[(4-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 1286639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).