ethyl 5-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate

C13H21N3O4S — CID 116700034

IUPACethyl 5-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SCC2CN(C(C)C)CCO2)o1
InChIInChI=1S/C13H21N3O4S/c1-4-18-12(17)11-14-15-13(20-11)21-8-10-7-16(9(2)3)5-6-19-10/h9-10H,4-8H2,1-3H3
InChIKeyYGVRAVMHVFXPLT-UHFFFAOYSA-N
MW315.40 g/mol
LogP1.45
Rot. Bonds6

About ethyl 5-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate

ethyl 5-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate (PubChem CID 116700034) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is ethyl 5-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
PubChem CID116700034
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Nameethyl 5-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SCC2CN(C(C)C)CCO2)o1
InChIInChI=1S/C13H21N3O4S/c1-4-18-12(17)11-14-15-13(20-11)21-8-10-7-16(9(2)3)5-6-19-10/h9-10H,4-8H2,1-3H3
InChIKeyYGVRAVMHVFXPLT-UHFFFAOYSA-N
XLogP1.45
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate with MolForge

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Related Compounds

ethyl 5-[(4-methylmorpholin-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116699933
ethyl 5-(oxan-2-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116700057
ethyl 5-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116699893
4-propan-2-yl-5-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]-1,2,4-triazol-3-amine
CID 64534933
ethyl 5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116699985
2-methyl-6-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]aniline
CID 79146733
3-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]benzoic acid
CID 64535093
4-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]butan-2-amine
CID 66233245
methyl 4-[(4-propan-2-ylmorpholin-2-yl)methyl]morpholine-2-carboxylate
CID 115537318
ethyl 5-octylsulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116699752
(2S)-2-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-4-propan-2-ylmorpholine
CID 124741283
ethane;2-(methoxymethyl)-4-propan-2-ylmorpholine
CID 164585009

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate (CID 116700034) is ethyl 5-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(SCC2CN(C(C)C)CCO2)o1.
What is the InChIKey of ethyl 5-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is YGVRAVMHVFXPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-4-18-12(17)11-14-15-13(20-11)21-8-10-7-16(9(2)3)5-6-19-10/h9-10H,4-8H2,1-3H3.
What are the key properties of ethyl 5-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 315.40 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 116700034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).