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

C21H12F6N4OS — CID 2797733

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-5-(2-phenoxy-3-pyridinyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1cc(Nc2nnc(-c3cccnc3Oc3ccccc3)s2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H12F6N4OS/c22-20(23,24)12-9-13(21(25,26)27)11-14(10-12)29-19-31-30-18(33-19)16-7-4-8-28-17(16)32-15-5-2-1-3-6-15/h1-11H,(H,29,31)
InChIKeyGXBAHPWGRHWJEJ-UHFFFAOYSA-N
MW482.41 g/mol
LogP7.17
Rot. Bonds5

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

N-[3,5-bis(trifluoromethyl)phenyl]-5-(2-phenoxy-3-pyridinyl)-1,3,4-thiadiazol-2-amine (PubChem CID 2797733) has the molecular formula C21H12F6N4OS and a molecular weight of 482.41 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-5-(2-phenoxy-3-pyridinyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-5-(2-phenoxy-3-pyridinyl)-1,3,4-thiadiazol-2-amine
PubChem CID2797733
Molecular FormulaC21H12F6N4OS
Molecular Weight482.41 g/mol
Exact Mass482.06
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-5-(2-phenoxy-3-pyridinyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1cc(Nc2nnc(-c3cccnc3Oc3ccccc3)s2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H12F6N4OS/c22-20(23,24)12-9-13(21(25,26)27)11-14(10-12)29-19-31-30-18(33-19)16-7-4-8-28-17(16)32-15-5-2-1-3-6-15/h1-11H,(H,29,31)
InChIKeyGXBAHPWGRHWJEJ-UHFFFAOYSA-N
XLogP7.17
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.41
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-5-(2-phenoxy-3-pyridinyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-5-(2-phenoxy-3-pyridinyl)-1,3,4-thiadiazol-2-amine (CID 2797733) is N-[3,5-bis(trifluoromethyl)phenyl]-5-(2-phenoxy-3-pyridinyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-5-(2-phenoxy-3-pyridinyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-5-(2-phenoxy-3-pyridinyl)-1,3,4-thiadiazol-2-amine is FC(F)(F)c1cc(Nc2nnc(-c3cccnc3Oc3ccccc3)s2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-5-(2-phenoxy-3-pyridinyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is GXBAHPWGRHWJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F6N4OS/c22-20(23,24)12-9-13(21(25,26)27)11-14(10-12)29-19-31-30-18(33-19)16-7-4-8-28-17(16)32-15-5-2-1-3-6-15/h1-11H,(H,29,31).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-5-(2-phenoxy-3-pyridinyl)-1,3,4-thiadiazol-2-amine?
N-[3,5-bis(trifluoromethyl)phenyl]-5-(2-phenoxy-3-pyridinyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 482.41 g/mol, XLogP of 7.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-5-(2-phenoxy-3-pyridinyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 2797733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).