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

C18H16N4O4S — CID 1136148

IUPACethyl 4-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccnc3)o2)cc1
InChIInChI=1S/C18H16N4O4S/c1-2-25-17(24)12-5-7-14(8-6-12)20-15(23)11-27-18-22-21-16(26-18)13-4-3-9-19-10-13/h3-10H,2,11H2,1H3,(H,20,23)
InChIKeyASLOXMAKEDGQCS-UHFFFAOYSA-N
MW384.42 g/mol
LogP3.04
Rot. Bonds7

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

ethyl 4-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 1136148) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is ethyl 4-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID1136148
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC Nameethyl 4-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccnc3)o2)cc1
InChIInChI=1S/C18H16N4O4S/c1-2-25-17(24)12-5-7-14(8-6-12)20-15(23)11-27-18-22-21-16(26-18)13-4-3-9-19-10-13/h3-10H,2,11H2,1H3,(H,20,23)
InChIKeyASLOXMAKEDGQCS-UHFFFAOYSA-N
XLogP3.04
TPSA107.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

Ethyl 4-(pyridine-3-carbonylamino)benzoate
CID 279888
2-[(4-Nitrophenyl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 779799
Dimethyl-[4-(5-pyridin-3-yl-[1,3,4]oxadiazol-2-yl)-phenyl]-amine
CID 865622
N-(3-methoxyphenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7559267
N-cyclopentyl-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 16298011
N-(4-methylcyclohexyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 16303439
Benzoic acid, 2-[2-(5-pyridin-4-yl-[1,3,4]oxadiazol-2-ylsulfanyl)acetylamino]-, methyl ester
CID 660454
N-(4-methylphenyl)-2-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide
CID 937401
3-[5-(3-Phenyl-allylsulfanyl)-[1,3,4]oxadiazol-2-yl]-pyridine
CID 1581526
N-(4-tert-butylphenyl)-4-(3-(5-methyl-1,3,4-oxadiazol-2-yl)pyridin-2-yl)benzamide
CID 44416415
4-(3-(1,3,4-oxadiazol-2-yl)pyridin-2-yl)-N-(4-tert-butylphenyl)benzamide
CID 44416470
Methyl 4-(pyridine-3-carbonylamino)benzoate
CID 766048

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate (CID 1136148) is ethyl 4-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccnc3)o2)cc1.
What is the InChIKey of ethyl 4-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is ASLOXMAKEDGQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S/c1-2-25-17(24)12-5-7-14(8-6-12)20-15(23)11-27-18-22-21-16(26-18)13-4-3-9-19-10-13/h3-10H,2,11H2,1H3,(H,20,23).
What are the key properties of ethyl 4-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 384.42 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 1136148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).