ethyl 7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-3-ylamino]heptanoate

C17H24N4O2S — CID 90134033

IUPACethyl 7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-3-ylamino]heptanoate
SMILESCCOC(=O)CCCCCCN(c1cccnc1)c1nc(C)ns1
InChIInChI=1S/C17H24N4O2S/c1-3-23-16(22)10-6-4-5-7-12-21(15-9-8-11-18-13-15)17-19-14(2)20-24-17/h8-9,11,13H,3-7,10,12H2,1-2H3
InChIKeyJAJPWEUAXCQZBG-UHFFFAOYSA-N
MW348.47 g/mol
LogP3.89
Rot. Bonds10

About ethyl 7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-3-ylamino]heptanoate

ethyl 7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-3-ylamino]heptanoate (PubChem CID 90134033) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is ethyl 7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-3-ylamino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-3-ylamino]heptanoate
PubChem CID90134033
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Nameethyl 7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-3-ylamino]heptanoate
SMILESCCOC(=O)CCCCCCN(c1cccnc1)c1nc(C)ns1
InChIInChI=1S/C17H24N4O2S/c1-3-23-16(22)10-6-4-5-7-12-21(15-9-8-11-18-13-15)17-19-14(2)20-24-17/h8-9,11,13H,3-7,10,12H2,1-2H3
InChIKeyJAJPWEUAXCQZBG-UHFFFAOYSA-N
XLogP3.89
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-[di(pyrazin-2-yl)amino]heptanoate
CID 121304888
3-butylpyridine;ethyl dodecanoate;hydrobromide
CID 175058643
ethyl 7-[(5-methyl-3-pyridinyl)-pyridin-2-ylamino]heptanoate
CID 90348233
methyl 6-[formyl(pyridin-3-yl)amino]hexanoate
CID 71430476
3-[(3-methyl-1,2,4-thiadiazol-5-yl)-(pyridin-3-ylmethyl)amino]propanethioamide
CID 65268022
pyridin-3-ylmethyl hexatetracontanoate
CID 102180878
ethyl 7-[(6-phenylmethoxy-3-pyridinyl)-pyridin-2-ylamino]heptanoate
CID 90348242
ethyl 3-(pyridin-3-ylamino)propanoate;hydrochloride
CID 172819614
ethyl 8-amino-5-pyridin-3-yloxyoctanoate
CID 14986710
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
ethyl propanoate;pyridin-3-amine;dihydrochloride
CID 174751108
diethyl icosanedioate
CID 5058538

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-3-ylamino]heptanoate?
The IUPAC name of ethyl 7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-3-ylamino]heptanoate (CID 90134033) is ethyl 7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-3-ylamino]heptanoate.
What is the SMILES notation for ethyl 7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-3-ylamino]heptanoate?
The canonical SMILES for ethyl 7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-3-ylamino]heptanoate is CCOC(=O)CCCCCCN(c1cccnc1)c1nc(C)ns1.
What is the InChIKey of ethyl 7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-3-ylamino]heptanoate?
The InChIKey is JAJPWEUAXCQZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-3-23-16(22)10-6-4-5-7-12-21(15-9-8-11-18-13-15)17-19-14(2)20-24-17/h8-9,11,13H,3-7,10,12H2,1-2H3.
What are the key properties of ethyl 7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-3-ylamino]heptanoate?
ethyl 7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-3-ylamino]heptanoate has a molecular weight of 348.47 g/mol, XLogP of 3.89, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(3-methyl-1,2,4-thiadiazol-5-yl)-pyridin-3-ylamino]heptanoate is sourced from PubChem (CID 90134033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).