5-(propylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide

C10H15F3N4O2S — CID 80617244

IUPAC5-(propylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCCNc1nnc(C(=O)NCCOCC(F)(F)F)s1
InChIInChI=1S/C10H15F3N4O2S/c1-2-3-15-9-17-16-8(20-9)7(18)14-4-5-19-6-10(11,12)13/h2-6H2,1H3,(H,14,18)(H,15,17)
InChIKeyJLNRWSQETPHNRT-UHFFFAOYSA-N
MW312.32 g/mol
LogP1.67
Rot. Bonds8

About 5-(propylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide

5-(propylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80617244) has the molecular formula C10H15F3N4O2S and a molecular weight of 312.32 g/mol. Its IUPAC name is 5-(propylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-(propylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID80617244
Molecular FormulaC10H15F3N4O2S
Molecular Weight312.32 g/mol
Exact Mass312.09
IUPAC Name5-(propylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCCNc1nnc(C(=O)NCCOCC(F)(F)F)s1
InChIInChI=1S/C10H15F3N4O2S/c1-2-3-15-9-17-16-8(20-9)7(18)14-4-5-19-6-10(11,12)13/h2-6H2,1H3,(H,14,18)(H,15,17)
InChIKeyJLNRWSQETPHNRT-UHFFFAOYSA-N
XLogP1.67
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-(propylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-(propylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide (CID 80617244) is 5-(propylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-(propylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-(propylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide is CCCNc1nnc(C(=O)NCCOCC(F)(F)F)s1.
What is the InChIKey of 5-(propylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is JLNRWSQETPHNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4O2S/c1-2-3-15-9-17-16-8(20-9)7(18)14-4-5-19-6-10(11,12)13/h2-6H2,1H3,(H,14,18)(H,15,17).
What are the key properties of 5-(propylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide?
5-(propylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 312.32 g/mol, XLogP of 1.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propylamino)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80617244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).