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

C18H12F4N4OS — CID 58285500

IUPACN-[(4-fluorophenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
SMILESFc1ccc(CNc2nn3c(-c4cccc(OC(F)(F)F)c4)cnc3s2)cc1
InChIInChI=1S/C18H12F4N4OS/c19-13-6-4-11(5-7-13)9-23-16-25-26-15(10-24-17(26)28-16)12-2-1-3-14(8-12)27-18(20,21)22/h1-8,10H,9H2,(H,23,25)
InChIKeyDEXJRLSKTQUWED-UHFFFAOYSA-N
MW408.38 g/mol
LogP5.11
Rot. Bonds5

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

N-[(4-fluorophenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine (PubChem CID 58285500) has the molecular formula C18H12F4N4OS and a molecular weight of 408.38 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
PubChem CID58285500
Molecular FormulaC18H12F4N4OS
Molecular Weight408.38 g/mol
Exact Mass408.07
IUPAC NameN-[(4-fluorophenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
SMILESFc1ccc(CNc2nn3c(-c4cccc(OC(F)(F)F)c4)cnc3s2)cc1
InChIInChI=1S/C18H12F4N4OS/c19-13-6-4-11(5-7-13)9-23-16-25-26-15(10-24-17(26)28-16)12-2-1-3-14(8-12)27-18(20,21)22/h1-8,10H,9H2,(H,23,25)
InChIKeyDEXJRLSKTQUWED-UHFFFAOYSA-N
XLogP5.11
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.38
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methylpropyl)-5-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 58285852
N-[(4-methoxyphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 58285415
N-(2-morpholin-4-ylethyl)-5-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 58285476
5-(3-chlorophenyl)-N-[(4-methoxyphenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 58285855
5-[3-(dimethylamino)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 58285501
5-(3-fluorophenyl)-N-[(2-methylphenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 58285527
N-[[4-(dimethylamino)phenyl]methyl]-5-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 58285460
N-(pyridin-3-ylmethyl)-6-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 67222014
5-pyridin-4-yl-N-(pyridin-4-ylmethyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 126673142
5-(3,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 58285798
N-benzyl-5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 58285706
N-benzyl-5-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 58285635

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine (CID 58285500) is N-[(4-fluorophenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine is Fc1ccc(CNc2nn3c(-c4cccc(OC(F)(F)F)c4)cnc3s2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
The InChIKey is DEXJRLSKTQUWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N4OS/c19-13-6-4-11(5-7-13)9-23-16-25-26-15(10-24-17(26)28-16)12-2-1-3-14(8-12)27-18(20,21)22/h1-8,10H,9H2,(H,23,25).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
N-[(4-fluorophenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine has a molecular weight of 408.38 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine is sourced from PubChem (CID 58285500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).