ethyl 2-methyl-2-(methylamino)-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]hexanoate

C13H23N3O3S — CID 62254728

IUPACethyl 2-methyl-2-(methylamino)-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]hexanoate
SMILESCCOC(=O)C(C)(CCCCSc1nnc(C)o1)NC
InChIInChI=1S/C13H23N3O3S/c1-5-18-11(17)13(3,14-4)8-6-7-9-20-12-16-15-10(2)19-12/h14H,5-9H2,1-4H3
InChIKeySEPLSLNMIAJFBC-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.18
Rot. Bonds9

About ethyl 2-methyl-2-(methylamino)-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]hexanoate

ethyl 2-methyl-2-(methylamino)-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]hexanoate (PubChem CID 62254728) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is ethyl 2-methyl-2-(methylamino)-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]hexanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(methylamino)-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]hexanoate
PubChem CID62254728
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Nameethyl 2-methyl-2-(methylamino)-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]hexanoate
SMILESCCOC(=O)C(C)(CCCCSc1nnc(C)o1)NC
InChIInChI=1S/C13H23N3O3S/c1-5-18-11(17)13(3,14-4)8-6-7-9-20-12-16-15-10(2)19-12/h14H,5-9H2,1-4H3
InChIKeySEPLSLNMIAJFBC-UHFFFAOYSA-N
XLogP2.18
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)pentanoate
CID 62253673
ethyl 2-(cyclopropylamino)-2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pentanoate
CID 62255095
ethyl 2-amino-2-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate
CID 62255094
ethyl 2-methyl-2-(methylamino)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexanoate
CID 115383476
2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(propylamino)pentanamide
CID 62253671
2-(ethylamino)-2-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pentanoic acid
CID 62255628
ethyl 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 63739260
ethyl 6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexanoate
CID 63857434
N'-hydroxy-2,2-dimethyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]hexanimidamide
CID 106712726
ethyl 2-methyl-2-(methylamino)-6-(2-methyloxolan-3-yl)sulfanylhexanoate
CID 107755296
ethyl 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(propylamino)butanoate
CID 63035411
ethyl 2-methyl-5-(1,3-oxazol-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate
CID 106924910

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-(methylamino)-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]hexanoate?
The IUPAC name of ethyl 2-methyl-2-(methylamino)-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]hexanoate (CID 62254728) is ethyl 2-methyl-2-(methylamino)-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]hexanoate.
What is the SMILES notation for ethyl 2-methyl-2-(methylamino)-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]hexanoate?
The canonical SMILES for ethyl 2-methyl-2-(methylamino)-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]hexanoate is CCOC(=O)C(C)(CCCCSc1nnc(C)o1)NC.
What is the InChIKey of ethyl 2-methyl-2-(methylamino)-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]hexanoate?
The InChIKey is SEPLSLNMIAJFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-5-18-11(17)13(3,14-4)8-6-7-9-20-12-16-15-10(2)19-12/h14H,5-9H2,1-4H3.
What are the key properties of ethyl 2-methyl-2-(methylamino)-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]hexanoate?
ethyl 2-methyl-2-(methylamino)-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]hexanoate has a molecular weight of 301.41 g/mol, XLogP of 2.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(methylamino)-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]hexanoate is sourced from PubChem (CID 62254728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).