[3-(5-hexylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate

C18H25N5O3S2 — CID 21425741

IUPAC[3-(5-hexylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate
SMILESCCCCCCSc1nnc([N+]2([O-])CN(C)CC2OC(=O)c2cccnc2)s1
InChIInChI=1S/C18H25N5O3S2/c1-3-4-5-6-10-27-18-21-20-17(28-18)23(25)13-22(2)12-15(23)26-16(24)14-8-7-9-19-11-14/h7-9,11,15H,3-6,10,12-13H2,1-2H3
InChIKeyKUMMLOIQZPXCCH-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.50
Rot. Bonds9

About [3-(5-hexylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate

[3-(5-hexylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate (PubChem CID 21425741) has the molecular formula C18H25N5O3S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is [3-(5-hexylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[3-(5-hexylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate
PubChem CID21425741
Molecular FormulaC18H25N5O3S2
Molecular Weight423.56 g/mol
Exact Mass423.14
IUPAC Name[3-(5-hexylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate
SMILESCCCCCCSc1nnc([N+]2([O-])CN(C)CC2OC(=O)c2cccnc2)s1
InChIInChI=1S/C18H25N5O3S2/c1-3-4-5-6-10-27-18-21-20-17(28-18)23(25)13-22(2)12-15(23)26-16(24)14-8-7-9-19-11-14/h7-9,11,15H,3-6,10,12-13H2,1-2H3
InChIKeyKUMMLOIQZPXCCH-UHFFFAOYSA-N
XLogP3.50
TPSA91.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[1-(3-chloropropyl)-3-(5-hexoxy-1,3,4-thiadiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate
CID 88817294
[3-(5-bromo-1,3-thiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate
CID 21413286
[1-but-3-ynyl-3-oxido-3-(6-propoxy-1,3-benzothiazol-2-yl)imidazolidin-3-ium-4-yl] pyridine-3-carboxylate
CID 21414459
[(3R)-1-methylpyrrolidin-3-yl] pyridine-3-carboxylate
CID 152529548
[3-(1,3-benzothiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 4-ethoxybenzoate
CID 21401426
[1-(3-bromopropyl)-3-[6-(3-chloropropyl)-1,3-benzothiazol-2-yl]-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate
CID 88824865
2,2-bis(pyridine-3-carbonyloxymethyl)octyl pyridine-3-carboxylate
CID 3588
heptyl pyridine-3-carboxylate
CID 531638
[(1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] pyridine-3-carboxylate
CID 46226602
dodecanoyl pyridine-3-carboxylate
CID 23450156
[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] 3-(2-propoxyphenoxy)butanoate
CID 21404838
1-pyridin-3-ylundecan-1-one
CID 19756112

Frequently Asked Questions

What is the IUPAC name of [3-(5-hexylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate?
The IUPAC name of [3-(5-hexylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate (CID 21425741) is [3-(5-hexylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate.
What is the SMILES notation for [3-(5-hexylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate?
The canonical SMILES for [3-(5-hexylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate is CCCCCCSc1nnc([N+]2([O-])CN(C)CC2OC(=O)c2cccnc2)s1.
What is the InChIKey of [3-(5-hexylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate?
The InChIKey is KUMMLOIQZPXCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S2/c1-3-4-5-6-10-27-18-21-20-17(28-18)23(25)13-22(2)12-15(23)26-16(24)14-8-7-9-19-11-14/h7-9,11,15H,3-6,10,12-13H2,1-2H3.
What are the key properties of [3-(5-hexylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate?
[3-(5-hexylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate has a molecular weight of 423.56 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-hexylsulfanyl-1,3,4-thiadiazol-2-yl)-1-methyl-3-oxidoimidazolidin-3-ium-4-yl] pyridine-3-carboxylate is sourced from PubChem (CID 21425741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).