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

C20H18ClN3O4S — CID 92658719

IUPACpropan-2-yl 3-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)o2)c1
InChIInChI=1S/C20H18ClN3O4S/c1-12(2)27-19(26)14-6-4-8-16(10-14)22-17(25)11-29-20-24-23-18(28-20)13-5-3-7-15(21)9-13/h3-10,12H,11H2,1-2H3,(H,22,25)
InChIKeyRNBAFMKZZRXJQC-UHFFFAOYSA-N
MW431.90 g/mol
LogP4.69
Rot. Bonds7

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

propan-2-yl 3-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 92658719) has the molecular formula C20H18ClN3O4S and a molecular weight of 431.90 g/mol. Its IUPAC name is propan-2-yl 3-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID92658719
Molecular FormulaC20H18ClN3O4S
Molecular Weight431.90 g/mol
Exact Mass431.07
IUPAC Namepropan-2-yl 3-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)o2)c1
InChIInChI=1S/C20H18ClN3O4S/c1-12(2)27-19(26)14-6-4-8-16(10-14)22-17(25)11-29-20-24-23-18(28-20)13-5-3-7-15(21)9-13/h3-10,12H,11H2,1-2H3,(H,22,25)
InChIKeyRNBAFMKZZRXJQC-UHFFFAOYSA-N
XLogP4.69
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-(3-chlorophenyl)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5018511
3-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-methylbenzamide
CID 8644321
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 3619493
N-(3-chlorophenyl)-2-[[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1374929
methyl 5-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-2-fluorobenzoate
CID 3424078
dimethyl 2-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 4029708
2-[[5-(3-acetamidophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 8708504
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7534203
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 7661190
propan-2-yl 3-[[2-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 19060590
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 8644349
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 7533972

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of propan-2-yl 3-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 92658719) is propan-2-yl 3-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 3-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 3-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is CC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)o2)c1.
What is the InChIKey of propan-2-yl 3-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is RNBAFMKZZRXJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4S/c1-12(2)27-19(26)14-6-4-8-16(10-14)22-17(25)11-29-20-24-23-18(28-20)13-5-3-7-15(21)9-13/h3-10,12H,11H2,1-2H3,(H,22,25).
What are the key properties of propan-2-yl 3-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
propan-2-yl 3-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 431.90 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 92658719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).