N-(oxolan-2-ylmethyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine

C15H19N3O2S2 — CID 46540448

IUPACN-(oxolan-2-ylmethyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILESc1ccc(OCCSc2nnc(NCC3CCCO3)s2)cc1
InChIInChI=1S/C15H19N3O2S2/c1-2-5-12(6-3-1)20-9-10-21-15-18-17-14(22-15)16-11-13-7-4-8-19-13/h1-3,5-6,13H,4,7-11H2,(H,16,17)
InChIKeyPUOOKHJSPJIGIG-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.30
Rot. Bonds8

About N-(oxolan-2-ylmethyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine

N-(oxolan-2-ylmethyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine (PubChem CID 46540448) has the molecular formula C15H19N3O2S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine
PubChem CID46540448
Molecular FormulaC15H19N3O2S2
Molecular Weight337.47 g/mol
Exact Mass337.09
IUPAC NameN-(oxolan-2-ylmethyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine
SMILESc1ccc(OCCSc2nnc(NCC3CCCO3)s2)cc1
InChIInChI=1S/C15H19N3O2S2/c1-2-5-12(6-3-1)20-9-10-21-15-18-17-14(22-15)16-11-13-7-4-8-19-13/h1-3,5-6,13H,4,7-11H2,(H,16,17)
InChIKeyPUOOKHJSPJIGIG-UHFFFAOYSA-N
XLogP3.30
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(oxolan-2-ylmethyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine (CID 46540448) is N-(oxolan-2-ylmethyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(oxolan-2-ylmethyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine is c1ccc(OCCSc2nnc(NCC3CCCO3)s2)cc1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is PUOOKHJSPJIGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S2/c1-2-5-12(6-3-1)20-9-10-21-15-18-17-14(22-15)16-11-13-7-4-8-19-13/h1-3,5-6,13H,4,7-11H2,(H,16,17).
What are the key properties of N-(oxolan-2-ylmethyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine?
N-(oxolan-2-ylmethyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 337.47 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 46540448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).