3-(1-methylpyrazol-3-yl)-N-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-4-(trifluoromethyl)benzamide

C22H15F3N6OS — CID 118395445

IUPAC3-(1-methylpyrazol-3-yl)-N-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3c(-c4ccccc4)nc4scnn34)ccc2C(F)(F)F)n1
InChIInChI=1S/C22H15F3N6OS/c1-30-10-9-17(29-30)15-11-14(7-8-16(15)22(23,24)25)20(32)28-19-18(13-5-3-2-4-6-13)27-21-31(19)26-12-33-21/h2-12H,1H3,(H,28,32)
InChIKeyAXJSJCGJJCSJHV-UHFFFAOYSA-N
MW468.46 g/mol
LogP5.13
Rot. Bonds4

About 3-(1-methylpyrazol-3-yl)-N-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-4-(trifluoromethyl)benzamide

3-(1-methylpyrazol-3-yl)-N-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118395445) has the molecular formula C22H15F3N6OS and a molecular weight of 468.46 g/mol. Its IUPAC name is 3-(1-methylpyrazol-3-yl)-N-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-(1-methylpyrazol-3-yl)-N-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-4-(trifluoromethyl)benzamide
PubChem CID118395445
Molecular FormulaC22H15F3N6OS
Molecular Weight468.46 g/mol
Exact Mass468.10
IUPAC Name3-(1-methylpyrazol-3-yl)-N-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3c(-c4ccccc4)nc4scnn34)ccc2C(F)(F)F)n1
InChIInChI=1S/C22H15F3N6OS/c1-30-10-9-17(29-30)15-11-14(7-8-16(15)22(23,24)25)20(32)28-19-18(13-5-3-2-4-6-13)27-21-31(19)26-12-33-21/h2-12H,1H3,(H,28,32)
InChIKeyAXJSJCGJJCSJHV-UHFFFAOYSA-N
XLogP5.13
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.46
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1-methylpyrazol-3-yl)-N-(2-phenylimidazo[1,2-b]pyridazin-3-yl)-4-(trifluoromethyl)benzamide
CID 118395423
N-[3-(2-hydroxypropan-2-yl)-6-phenylpyrazolo[1,5-a]pyridin-7-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 122609283
N-(1-acetyl-3-phenylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392831
N-[7-(azetidine-1-carbonyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118395474
methyl-[2-[3-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylimidazo[1,2-a]pyridin-7-yl]ethyl]carbamic acid
CID 129051213
3-(1-methylpyrazol-3-yl)-N-(5-phenyl-1H-pyrazol-4-yl)-4-(trifluoromethyl)benzamide
CID 118392902
N-[6-(2-amino-2-oxoethyl)-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393473
N-[6-[(2R)-2-hydroxypropanoyl]-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393258
3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl chloride
CID 118392804
3-(1-methylpyrazol-3-yl)-N-[3-(3-oxo-2H-pyridin-6-yl)-1-phenylpyrazol-5-yl]-4-(trifluoromethyl)benzamide
CID 152817818
N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118395441
N-[5-carbamoyl-2-(4-methylpyrazol-1-yl)phenyl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392429

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-3-yl)-N-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 3-(1-methylpyrazol-3-yl)-N-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-4-(trifluoromethyl)benzamide (CID 118395445) is 3-(1-methylpyrazol-3-yl)-N-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-(1-methylpyrazol-3-yl)-N-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 3-(1-methylpyrazol-3-yl)-N-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3c(-c4ccccc4)nc4scnn34)ccc2C(F)(F)F)n1.
What is the InChIKey of 3-(1-methylpyrazol-3-yl)-N-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is AXJSJCGJJCSJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N6OS/c1-30-10-9-17(29-30)15-11-14(7-8-16(15)22(23,24)25)20(32)28-19-18(13-5-3-2-4-6-13)27-21-31(19)26-12-33-21/h2-12H,1H3,(H,28,32).
What are the key properties of 3-(1-methylpyrazol-3-yl)-N-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-4-(trifluoromethyl)benzamide?
3-(1-methylpyrazol-3-yl)-N-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 468.46 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-3-yl)-N-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118395445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).