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

C12H17N5OS2 — CID 31531755

IUPAC5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-cyclopropyl-1,3,4-thiadiazol-2-amine
SMILESCC(C)(C)c1noc(CSc2nnc(NC3CC3)s2)n1
InChIInChI=1S/C12H17N5OS2/c1-12(2,3)9-14-8(18-17-9)6-19-11-16-15-10(20-11)13-7-4-5-7/h7H,4-6H2,1-3H3,(H,13,15)
InChIKeyXSPHUCYVQSNJDV-UHFFFAOYSA-N
MW311.44 g/mol
LogP3.09
Rot. Bonds5

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

5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-cyclopropyl-1,3,4-thiadiazol-2-amine (PubChem CID 31531755) has the molecular formula C12H17N5OS2 and a molecular weight of 311.44 g/mol. Its IUPAC name is 5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-cyclopropyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-cyclopropyl-1,3,4-thiadiazol-2-amine
PubChem CID31531755
Molecular FormulaC12H17N5OS2
Molecular Weight311.44 g/mol
Exact Mass311.09
IUPAC Name5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-cyclopropyl-1,3,4-thiadiazol-2-amine
SMILESCC(C)(C)c1noc(CSc2nnc(NC3CC3)s2)n1
InChIInChI=1S/C12H17N5OS2/c1-12(2,3)9-14-8(18-17-9)6-19-11-16-15-10(20-11)13-7-4-5-7/h7H,4-6H2,1-3H3,(H,13,15)
InChIKeyXSPHUCYVQSNJDV-UHFFFAOYSA-N
XLogP3.09
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.44
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-cyclopropyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-cyclopropyl-1,3,4-thiadiazol-2-amine (CID 31531755) is 5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-cyclopropyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-cyclopropyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-cyclopropyl-1,3,4-thiadiazol-2-amine is CC(C)(C)c1noc(CSc2nnc(NC3CC3)s2)n1.
What is the InChIKey of 5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-cyclopropyl-1,3,4-thiadiazol-2-amine?
The InChIKey is XSPHUCYVQSNJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS2/c1-12(2,3)9-14-8(18-17-9)6-19-11-16-15-10(20-11)13-7-4-5-7/h7H,4-6H2,1-3H3,(H,13,15).
What are the key properties of 5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-cyclopropyl-1,3,4-thiadiazol-2-amine?
5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-cyclopropyl-1,3,4-thiadiazol-2-amine has a molecular weight of 311.44 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-cyclopropyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 31531755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).