butyl 2-[[2-[2-oxo-5-(2-prop-2-enylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]acetyl]amino]acetate

C18H22N4O5S — CID 3699264

IUPACbutyl 2-[[2-[2-oxo-5-(2-prop-2-enylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]acetyl]amino]acetate
SMILESC=CCSc1ncccc1-c1nn(CC(=O)NCC(=O)OCCCC)c(=O)o1
InChIInChI=1S/C18H22N4O5S/c1-3-5-9-26-15(24)11-20-14(23)12-22-18(25)27-16(21-22)13-7-6-8-19-17(13)28-10-4-2/h4,6-8H,2-3,5,9-12H2,1H3,(H,20,23)
InChIKeySXADTVMRYZQZHG-UHFFFAOYSA-N
MW406.46 g/mol
LogP1.64
Rot. Bonds11

About butyl 2-[[2-[2-oxo-5-(2-prop-2-enylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]acetyl]amino]acetate

butyl 2-[[2-[2-oxo-5-(2-prop-2-enylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]acetyl]amino]acetate (PubChem CID 3699264) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is butyl 2-[[2-[2-oxo-5-(2-prop-2-enylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]acetyl]amino]acetate.

Molecular Properties

Compound Namebutyl 2-[[2-[2-oxo-5-(2-prop-2-enylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]acetyl]amino]acetate
PubChem CID3699264
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Namebutyl 2-[[2-[2-oxo-5-(2-prop-2-enylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]acetyl]amino]acetate
SMILESC=CCSc1ncccc1-c1nn(CC(=O)NCC(=O)OCCCC)c(=O)o1
InChIInChI=1S/C18H22N4O5S/c1-3-5-9-26-15(24)11-20-14(23)12-22-18(25)27-16(21-22)13-7-6-8-19-17(13)28-10-4-2/h4,6-8H,2-3,5,9-12H2,1H3,(H,20,23)
InChIKeySXADTVMRYZQZHG-UHFFFAOYSA-N
XLogP1.64
TPSA116.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze butyl 2-[[2-[2-oxo-5-(2-prop-2-enylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]acetyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

N-(3-imidazol-1-ylpropyl)-2-[2-oxo-5-(2-prop-2-enylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]acetamide
CID 3750387
2-(2-oxo-5-quinolin-5-yl-1,3,4-oxadiazol-3-yl)-N-propan-2-ylacetamide
CID 46958849
2-(2-oxo-5-quinolin-5-yl-1,3,4-oxadiazol-3-yl)-N-(2-phenylethyl)acetamide
CID 126469111
N-[2-(4-chlorophenoxy)ethyl]-2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetamide
CID 46665438
butyl 2-(5-oxo-3-pyrimidin-2-yl-1,2,4-oxadiazol-4-yl)acetate
CID 52826233
octadecyl 2-[(3-methoxypyridine-2-carbonyl)amino]acetate
CID 140993978
[(Z)-octadec-9-enyl] 2-[(3-hydroxypyridine-2-carbonyl)amino]acetate
CID 70287213
hexadecyl 2-[(3-methoxypyridine-2-carbonyl)amino]acetate;dihydrochloride
CID 141182772
2-prop-2-enylsulfanyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 5190615
butyl 8-[(2-butoxy-2-oxoethyl)amino]-8-oxooctanoate
CID 6426995
2-[(3-amino-2-pyridinyl)sulfanyl]-N-prop-2-enylacetamide
CID 43300833
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 8971304

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[2-[2-oxo-5-(2-prop-2-enylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]acetyl]amino]acetate?
The IUPAC name of butyl 2-[[2-[2-oxo-5-(2-prop-2-enylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]acetyl]amino]acetate (CID 3699264) is butyl 2-[[2-[2-oxo-5-(2-prop-2-enylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]acetyl]amino]acetate.
What is the SMILES notation for butyl 2-[[2-[2-oxo-5-(2-prop-2-enylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]acetyl]amino]acetate?
The canonical SMILES for butyl 2-[[2-[2-oxo-5-(2-prop-2-enylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]acetyl]amino]acetate is C=CCSc1ncccc1-c1nn(CC(=O)NCC(=O)OCCCC)c(=O)o1.
What is the InChIKey of butyl 2-[[2-[2-oxo-5-(2-prop-2-enylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]acetyl]amino]acetate?
The InChIKey is SXADTVMRYZQZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-3-5-9-26-15(24)11-20-14(23)12-22-18(25)27-16(21-22)13-7-6-8-19-17(13)28-10-4-2/h4,6-8H,2-3,5,9-12H2,1H3,(H,20,23).
What are the key properties of butyl 2-[[2-[2-oxo-5-(2-prop-2-enylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]acetyl]amino]acetate?
butyl 2-[[2-[2-oxo-5-(2-prop-2-enylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]acetyl]amino]acetate has a molecular weight of 406.46 g/mol, XLogP of 1.64, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[2-[2-oxo-5-(2-prop-2-enylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]acetyl]amino]acetate is sourced from PubChem (CID 3699264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).