N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine

C24H21F3N4OS — CID 71655433

IUPACN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine
SMILESCC(C)(C)c1ccccc1Oc1ncccc1Nc1nnc(-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C24H21F3N4OS/c1-23(2,3)17-7-4-5-9-19(17)32-20-18(8-6-14-28-20)29-22-31-30-21(33-22)15-10-12-16(13-11-15)24(25,26)27/h4-14H,1-3H3,(H,29,31)
InChIKeyROIKEXLVELZTIZ-UHFFFAOYSA-N
MW470.52 g/mol
LogP7.45
Rot. Bonds5

About N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine

N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine (PubChem CID 71655433) has the molecular formula C24H21F3N4OS and a molecular weight of 470.52 g/mol. Its IUPAC name is N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine
PubChem CID71655433
Molecular FormulaC24H21F3N4OS
Molecular Weight470.52 g/mol
Exact Mass470.14
IUPAC NameN-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine
SMILESCC(C)(C)c1ccccc1Oc1ncccc1Nc1nnc(-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C24H21F3N4OS/c1-23(2,3)17-7-4-5-9-19(17)32-20-18(8-6-14-28-20)29-22-31-30-21(33-22)15-10-12-16(13-11-15)24(25,26)27/h4-14H,1-3H3,(H,29,31)
InChIKeyROIKEXLVELZTIZ-UHFFFAOYSA-N
XLogP7.45
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.52
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine (CID 71655433) is N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine is CC(C)(C)c1ccccc1Oc1ncccc1Nc1nnc(-c2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is ROIKEXLVELZTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4OS/c1-23(2,3)17-7-4-5-9-19(17)32-20-18(8-6-14-28-20)29-22-31-30-21(33-22)15-10-12-16(13-11-15)24(25,26)27/h4-14H,1-3H3,(H,29,31).
What are the key properties of N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine?
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 470.52 g/mol, XLogP of 7.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 71655433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).