N-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-1,3,4-thiadiazol-2-amine

C14H8F6N4S — CID 155513429

IUPACN-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-1,3,4-thiadiazol-2-amine
SMILESCc1nnc(Nc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)s1
InChIInChI=1S/C14H8F6N4S/c1-6-23-24-12(25-6)21-9-5-10(14(18,19)20)22-11-7(9)3-2-4-8(11)13(15,16)17/h2-5H,1H3,(H,21,22,24)
InChIKeySTDOBYGVKXQNBV-UHFFFAOYSA-N
MW378.30 g/mol
LogP5.18
Rot. Bonds2

About N-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-1,3,4-thiadiazol-2-amine

N-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-1,3,4-thiadiazol-2-amine (PubChem CID 155513429) has the molecular formula C14H8F6N4S and a molecular weight of 378.30 g/mol. Its IUPAC name is N-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-1,3,4-thiadiazol-2-amine
PubChem CID155513429
Molecular FormulaC14H8F6N4S
Molecular Weight378.30 g/mol
Exact Mass378.04
IUPAC NameN-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-1,3,4-thiadiazol-2-amine
SMILESCc1nnc(Nc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)s1
InChIInChI=1S/C14H8F6N4S/c1-6-23-24-12(25-6)21-9-5-10(14(18,19)20)22-11-7(9)3-2-4-8(11)13(15,16)17/h2-5H,1H3,(H,21,22,24)
InChIKeySTDOBYGVKXQNBV-UHFFFAOYSA-N
XLogP5.18
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.30
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Acridin-9-yl-[1,3,4]thiadiazol-2-yl-amine
CID 2945556
Acridin-9-yl-(5-ethyl-[1,3,4]thiadiazol-2-yl)-amine
CID 5027228
N-(5-propyl-1,3,4-thiadiazol-2-yl)-9-acridinamine
CID 2945039
N-(5-methyl-1H-1,2,4-triazol-3-yl)-2,8-bis(trifluoromethyl)quinolin-4-amine
CID 155548256
Acridin-9-yl-(5-methyl-[1,3,4]thiadiazol-2-yl)-amine
CID 3158320
Guanidine, 1-cyclohexyl-2-(2-methyl-4-quinolyl)-3-(1,3,4-thiadiazol-2-yl)-
CID 51231
Guanidine, N-cyclohexyl-N'-(2-methyl-4-quinolinyl)-N''-(5-methyl-1,3,4-thiadiazol-2-yl)-
CID 3054272
Guanidine, N-(1,1-dimethylethyl)-N'-(2-methyl-4-quinolinyl)-N''-(5-methyl-1,3,4-thiadiazol-2-yl)-
CID 3054275
Guanidine, N-(1,1-dimethylethyl)-N'-(2-methyl-4-quinolinyl)-N''-1,3,4-thiadiazol-2-yl-
CID 3055143
2,8-bis(trifluoromethyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]quinolin-4-amine
CID 155569420
N-(2-chloroquinazolin-4-yl)-5-(4-fluorophenyl)-1,3,4-thiadiazol-2-amine
CID 171115294
n2-(4-Fluorophenyl)-n4-(5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl)quinazoline-2,4-diamine
CID 171115336

Frequently Asked Questions

What is the IUPAC name of N-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-1,3,4-thiadiazol-2-amine (CID 155513429) is N-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-1,3,4-thiadiazol-2-amine is Cc1nnc(Nc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)s1.
What is the InChIKey of N-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-1,3,4-thiadiazol-2-amine?
The InChIKey is STDOBYGVKXQNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F6N4S/c1-6-23-24-12(25-6)21-9-5-10(14(18,19)20)22-11-7(9)3-2-4-8(11)13(15,16)17/h2-5H,1H3,(H,21,22,24).
What are the key properties of N-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-1,3,4-thiadiazol-2-amine?
N-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-1,3,4-thiadiazol-2-amine has a molecular weight of 378.30 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,8-bis(trifluoromethyl)quinolin-4-yl]-5-methyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 155513429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).