N-[(4-methoxyphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine

C19H15F3N4OS — CID 58285415

IUPACN-[(4-methoxyphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
SMILESCOc1ccc(CNc2nn3c(-c4cccc(C(F)(F)F)c4)cnc3s2)cc1
InChIInChI=1S/C19H15F3N4OS/c1-27-15-7-5-12(6-8-15)10-23-17-25-26-16(11-24-18(26)28-17)13-3-2-4-14(9-13)19(20,21)22/h2-9,11H,10H2,1H3,(H,23,25)
InChIKeyLWYYZAFFERJHOG-UHFFFAOYSA-N
MW404.42 g/mol
LogP5.10
Rot. Bonds5

About N-[(4-methoxyphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine

N-[(4-methoxyphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine (PubChem CID 58285415) has the molecular formula C19H15F3N4OS and a molecular weight of 404.42 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
PubChem CID58285415
Molecular FormulaC19H15F3N4OS
Molecular Weight404.42 g/mol
Exact Mass404.09
IUPAC NameN-[(4-methoxyphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
SMILESCOc1ccc(CNc2nn3c(-c4cccc(C(F)(F)F)c4)cnc3s2)cc1
InChIInChI=1S/C19H15F3N4OS/c1-27-15-7-5-12(6-8-15)10-23-17-25-26-16(11-24-18(26)28-17)13-3-2-4-14(9-13)19(20,21)22/h2-9,11H,10H2,1H3,(H,23,25)
InChIKeyLWYYZAFFERJHOG-UHFFFAOYSA-N
XLogP5.10
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.42
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine (CID 58285415) is N-[(4-methoxyphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine is COc1ccc(CNc2nn3c(-c4cccc(C(F)(F)F)c4)cnc3s2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
The InChIKey is LWYYZAFFERJHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4OS/c1-27-15-7-5-12(6-8-15)10-23-17-25-26-16(11-24-18(26)28-17)13-3-2-4-14(9-13)19(20,21)22/h2-9,11H,10H2,1H3,(H,23,25).
What are the key properties of N-[(4-methoxyphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
N-[(4-methoxyphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine has a molecular weight of 404.42 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine is sourced from PubChem (CID 58285415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).