N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C21H27FN6O2S2 — CID 43867825

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCc1nnc(NC(=O)C(C)Sc2nnc(C(C)Oc3ccccc3F)n2CC(C)C)s1
InChIInChI=1S/C21H27FN6O2S2/c1-6-17-24-26-20(32-17)23-19(29)14(5)31-21-27-25-18(28(21)11-12(2)3)13(4)30-16-10-8-7-9-15(16)22/h7-10,12-14H,6,11H2,1-5H3,(H,23,26,29)
InChIKeyHRNWRYICRZUROD-UHFFFAOYSA-N
MW478.62 g/mol
LogP4.75
Rot. Bonds10

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 43867825) has the molecular formula C21H27FN6O2S2 and a molecular weight of 478.62 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID43867825
Molecular FormulaC21H27FN6O2S2
Molecular Weight478.62 g/mol
Exact Mass478.16
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCc1nnc(NC(=O)C(C)Sc2nnc(C(C)Oc3ccccc3F)n2CC(C)C)s1
InChIInChI=1S/C21H27FN6O2S2/c1-6-17-24-26-20(32-17)23-19(29)14(5)31-21-27-25-18(28(21)11-12(2)3)13(4)30-16-10-8-7-9-15(16)22/h7-10,12-14H,6,11H2,1-5H3,(H,23,26,29)
InChIKeyHRNWRYICRZUROD-UHFFFAOYSA-N
XLogP4.75
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43884130
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 43869534
2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 43867890
4-[2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid
CID 43867808
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43869720
2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 43867879
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(2-fluorophenoxy)butanamide
CID 17013028
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 43869572
2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 43867908
2-[[5-[1-(2-chlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 43884633
2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 43868024
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43870446

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 43867825) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCc1nnc(NC(=O)C(C)Sc2nnc(C(C)Oc3ccccc3F)n2CC(C)C)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is HRNWRYICRZUROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O2S2/c1-6-17-24-26-20(32-17)23-19(29)14(5)31-21-27-25-18(28(21)11-12(2)3)13(4)30-16-10-8-7-9-15(16)22/h7-10,12-14H,6,11H2,1-5H3,(H,23,26,29).
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 478.62 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 43867825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).