ethyl 5-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate

C12H19N3O4S — CID 116699893

IUPACethyl 5-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCCC(C)NC(=O)CSc1nnc(C(=O)OCC)o1
InChIInChI=1S/C12H19N3O4S/c1-4-6-8(3)13-9(16)7-20-12-15-14-10(19-12)11(17)18-5-2/h8H,4-7H2,1-3H3,(H,13,16)
InChIKeyXWADPRMQXJAUHW-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.64
Rot. Bonds8

About ethyl 5-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate

ethyl 5-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate (PubChem CID 116699893) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is ethyl 5-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate
PubChem CID116699893
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Nameethyl 5-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCCC(C)NC(=O)CSc1nnc(C(=O)OCC)o1
InChIInChI=1S/C12H19N3O4S/c1-4-6-8(3)13-9(16)7-20-12-15-14-10(19-12)11(17)18-5-2/h8H,4-7H2,1-3H3,(H,13,16)
InChIKeyXWADPRMQXJAUHW-UHFFFAOYSA-N
XLogP1.64
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate with MolForge

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Related Compounds

ethyl 5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116699985
ethyl 5-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116699770
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 7458141
ethyl 5-octylsulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116699752
ethyl 5-(1-phenylethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116700189
2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 9388994
ethyl 5-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700034
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 7533972
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 7594821
2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 51432520
ethyl 5-(1-cyanoethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116699902
ethyl 1-[2-oxo-2-(pentan-2-ylamino)ethyl]tetrazole-5-carboxylate
CID 79317843

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate (CID 116699893) is ethyl 5-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate is CCCC(C)NC(=O)CSc1nnc(C(=O)OCC)o1.
What is the InChIKey of ethyl 5-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is XWADPRMQXJAUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-4-6-8(3)13-9(16)7-20-12-15-14-10(19-12)11(17)18-5-2/h8H,4-7H2,1-3H3,(H,13,16).
What are the key properties of ethyl 5-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 301.37 g/mol, XLogP of 1.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 116699893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).