5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine

C14H17N5O2S2 — CID 36808968

IUPAC5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
SMILESCCCCc1noc(CSc2nnc(NCc3ccco3)s2)n1
InChIInChI=1S/C14H17N5O2S2/c1-2-3-6-11-16-12(21-19-11)9-22-14-18-17-13(23-14)15-8-10-5-4-7-20-10/h4-5,7H,2-3,6,8-9H2,1H3,(H,15,17)
InChIKeyJNLKZTWJDRFZES-UHFFFAOYSA-N
MW351.46 g/mol
LogP3.76
Rot. Bonds9

About 5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine

5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 36808968) has the molecular formula C14H17N5O2S2 and a molecular weight of 351.46 g/mol. Its IUPAC name is 5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
PubChem CID36808968
Molecular FormulaC14H17N5O2S2
Molecular Weight351.46 g/mol
Exact Mass351.08
IUPAC Name5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
SMILESCCCCc1noc(CSc2nnc(NCc3ccco3)s2)n1
InChIInChI=1S/C14H17N5O2S2/c1-2-3-6-11-16-12(21-19-11)9-22-14-18-17-13(23-14)15-8-10-5-4-7-20-10/h4-5,7H,2-3,6,8-9H2,1H3,(H,15,17)
InChIKeyJNLKZTWJDRFZES-UHFFFAOYSA-N
XLogP3.76
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(furan-2-ylmethyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 26027813
N-(furan-2-ylmethyl)-5-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 46531297
N-(furan-2-ylmethyl)-5-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 18142504
N-[3-[[5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
CID 46575699
5-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 30011608
N-prop-2-enyl-5-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 36586419
N-(furan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 26027980
2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43249039
5-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 43052764
2-[[5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 46529933
2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide
CID 55863825
N-benzyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 31529837

Frequently Asked Questions

What is the IUPAC name of 5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine (CID 36808968) is 5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine is CCCCc1noc(CSc2nnc(NCc3ccco3)s2)n1.
What is the InChIKey of 5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is JNLKZTWJDRFZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2S2/c1-2-3-6-11-16-12(21-19-11)9-22-14-18-17-13(23-14)15-8-10-5-4-7-20-10/h4-5,7H,2-3,6,8-9H2,1H3,(H,15,17).
What are the key properties of 5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine?
5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 351.46 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 36808968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).