N-benzyl-N-(1,3-dioxol-4-ylmethyl)-6-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine

C22H17F3N4O3S — CID 67222168

IUPACN-benzyl-N-(1,3-dioxol-4-ylmethyl)-6-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
SMILESFC(F)(F)Oc1cccc(-c2cn3nc(N(CC4=COCO4)Cc4ccccc4)sc3n2)c1
InChIInChI=1S/C22H17F3N4O3S/c23-22(24,25)32-17-8-4-7-16(9-17)19-12-29-20(26-19)33-21(27-29)28(11-18-13-30-14-31-18)10-15-5-2-1-3-6-15/h1-9,12-13H,10-11,14H2
InChIKeyVIQBDXRYLRPGAA-UHFFFAOYSA-N
MW474.46 g/mol
LogP5.21
Rot. Bonds7

About N-benzyl-N-(1,3-dioxol-4-ylmethyl)-6-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine

N-benzyl-N-(1,3-dioxol-4-ylmethyl)-6-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine (PubChem CID 67222168) has the molecular formula C22H17F3N4O3S and a molecular weight of 474.46 g/mol. Its IUPAC name is N-benzyl-N-(1,3-dioxol-4-ylmethyl)-6-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine.

Molecular Properties

Compound NameN-benzyl-N-(1,3-dioxol-4-ylmethyl)-6-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
PubChem CID67222168
Molecular FormulaC22H17F3N4O3S
Molecular Weight474.46 g/mol
Exact Mass474.10
IUPAC NameN-benzyl-N-(1,3-dioxol-4-ylmethyl)-6-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
SMILESFC(F)(F)Oc1cccc(-c2cn3nc(N(CC4=COCO4)Cc4ccccc4)sc3n2)c1
InChIInChI=1S/C22H17F3N4O3S/c23-22(24,25)32-17-8-4-7-16(9-17)19-12-29-20(26-19)33-21(27-29)28(11-18-13-30-14-31-18)10-15-5-2-1-3-6-15/h1-9,12-13H,10-11,14H2
InChIKeyVIQBDXRYLRPGAA-UHFFFAOYSA-N
XLogP5.21
TPSA61.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.46
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(pyridin-3-ylmethyl)-6-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 67222014
2-(2,8-diazaspiro[4.5]decan-8-yl)-6-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole
CID 66748506
N-benzyl-N-(1,3-dioxol-4-ylmethyl)-6-(3-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine
CID 57457312
1-[2-[[6-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]ethyl]imidazolidin-2-one
CID 67221021
N-ethyl-4-[[[6-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]piperidine-1-carboxamide
CID 66748175
methyl 4-[[methyl-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzoate
CID 47025653
N-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 9459968
2-bromo-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 43159277
2-ethyl-6-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 16644191
1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186
2-[2-fluoro-6-[3-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid
CID 133089276
N-phenyl-6-[3-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-amine
CID 10133723

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(1,3-dioxol-4-ylmethyl)-6-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
The IUPAC name of N-benzyl-N-(1,3-dioxol-4-ylmethyl)-6-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine (CID 67222168) is N-benzyl-N-(1,3-dioxol-4-ylmethyl)-6-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine.
What is the SMILES notation for N-benzyl-N-(1,3-dioxol-4-ylmethyl)-6-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
The canonical SMILES for N-benzyl-N-(1,3-dioxol-4-ylmethyl)-6-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine is FC(F)(F)Oc1cccc(-c2cn3nc(N(CC4=COCO4)Cc4ccccc4)sc3n2)c1.
What is the InChIKey of N-benzyl-N-(1,3-dioxol-4-ylmethyl)-6-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
The InChIKey is VIQBDXRYLRPGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O3S/c23-22(24,25)32-17-8-4-7-16(9-17)19-12-29-20(26-19)33-21(27-29)28(11-18-13-30-14-31-18)10-15-5-2-1-3-6-15/h1-9,12-13H,10-11,14H2.
What are the key properties of N-benzyl-N-(1,3-dioxol-4-ylmethyl)-6-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
N-benzyl-N-(1,3-dioxol-4-ylmethyl)-6-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine has a molecular weight of 474.46 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(1,3-dioxol-4-ylmethyl)-6-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine is sourced from PubChem (CID 67222168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).