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

C13H23N3O2S3 — CID 115383476

IUPACethyl 2-methyl-2-(methylamino)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexanoate
SMILESCCOC(=O)C(C)(CCCCSc1nnc(SC)s1)NC
InChIInChI=1S/C13H23N3O2S3/c1-5-18-10(17)13(2,14-3)8-6-7-9-20-12-16-15-11(19-4)21-12/h14H,5-9H2,1-4H3
InChIKeyBEULFHICOKAIDL-UHFFFAOYSA-N
MW349.55 g/mol
LogP3.06
Rot. Bonds10

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

ethyl 2-methyl-2-(methylamino)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexanoate (PubChem CID 115383476) has the molecular formula C13H23N3O2S3 and a molecular weight of 349.55 g/mol. Its IUPAC name is ethyl 2-methyl-2-(methylamino)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(methylamino)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexanoate
PubChem CID115383476
Molecular FormulaC13H23N3O2S3
Molecular Weight349.55 g/mol
Exact Mass349.10
IUPAC Nameethyl 2-methyl-2-(methylamino)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexanoate
SMILESCCOC(=O)C(C)(CCCCSc1nnc(SC)s1)NC
InChIInChI=1S/C13H23N3O2S3/c1-5-18-10(17)13(2,14-3)8-6-7-9-20-12-16-15-11(19-4)21-12/h14H,5-9H2,1-4H3
InChIKeyBEULFHICOKAIDL-UHFFFAOYSA-N
XLogP3.06
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.55
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 63739260
ethyl 2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)butanoate
CID 115383500
ethyl 2-methyl-2-(methylamino)-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]hexanoate
CID 62254728
6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)hexanoic acid
CID 63739261
methyl 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 63736986
ethyl 6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexanoate
CID 63857434
6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(ethylamino)-2-methylhexanamide
CID 63738554
methyl 2-amino-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylhexanoate
CID 63737323
2,2-dimethyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanimidamide
CID 115383063
ethyl 3-[[5-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyloxymethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 118909301
N-tert-butyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine
CID 115383711
methyl 2-(ethylamino)-2-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
CID 113298748

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-(methylamino)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexanoate?
The IUPAC name of ethyl 2-methyl-2-(methylamino)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexanoate (CID 115383476) is ethyl 2-methyl-2-(methylamino)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexanoate.
What is the SMILES notation for ethyl 2-methyl-2-(methylamino)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexanoate?
The canonical SMILES for ethyl 2-methyl-2-(methylamino)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexanoate is CCOC(=O)C(C)(CCCCSc1nnc(SC)s1)NC.
What is the InChIKey of ethyl 2-methyl-2-(methylamino)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexanoate?
The InChIKey is BEULFHICOKAIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S3/c1-5-18-10(17)13(2,14-3)8-6-7-9-20-12-16-15-11(19-4)21-12/h14H,5-9H2,1-4H3.
What are the key properties of ethyl 2-methyl-2-(methylamino)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexanoate?
ethyl 2-methyl-2-(methylamino)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexanoate has a molecular weight of 349.55 g/mol, XLogP of 3.06, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(methylamino)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexanoate is sourced from PubChem (CID 115383476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).