4-[(4-fluorophenyl)methoxy]-N-(3-imidazo[2,1-b][1,3,4]thiadiazol-2-ylphenyl)-3-methoxybenzamide

C25H19FN4O3S — CID 168787269

IUPAC4-[(4-fluorophenyl)methoxy]-N-(3-imidazo[2,1-b][1,3,4]thiadiazol-2-ylphenyl)-3-methoxybenzamide
SMILESCOc1cc(C(=O)Nc2cccc(-c3nn4ccnc4s3)c2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C25H19FN4O3S/c1-32-22-14-17(7-10-21(22)33-15-16-5-8-19(26)9-6-16)23(31)28-20-4-2-3-18(13-20)24-29-30-12-11-27-25(30)34-24/h2-14H,15H2,1H3,(H,28,31)
InChIKeySSAXACYDCGXZEO-UHFFFAOYSA-N
MW474.52 g/mol
LogP5.44
Rot. Bonds7

About 4-[(4-fluorophenyl)methoxy]-N-(3-imidazo[2,1-b][1,3,4]thiadiazol-2-ylphenyl)-3-methoxybenzamide

4-[(4-fluorophenyl)methoxy]-N-(3-imidazo[2,1-b][1,3,4]thiadiazol-2-ylphenyl)-3-methoxybenzamide (PubChem CID 168787269) has the molecular formula C25H19FN4O3S and a molecular weight of 474.52 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methoxy]-N-(3-imidazo[2,1-b][1,3,4]thiadiazol-2-ylphenyl)-3-methoxybenzamide.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methoxy]-N-(3-imidazo[2,1-b][1,3,4]thiadiazol-2-ylphenyl)-3-methoxybenzamide
PubChem CID168787269
Molecular FormulaC25H19FN4O3S
Molecular Weight474.52 g/mol
Exact Mass474.12
IUPAC Name4-[(4-fluorophenyl)methoxy]-N-(3-imidazo[2,1-b][1,3,4]thiadiazol-2-ylphenyl)-3-methoxybenzamide
SMILESCOc1cc(C(=O)Nc2cccc(-c3nn4ccnc4s3)c2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C25H19FN4O3S/c1-32-22-14-17(7-10-21(22)33-15-16-5-8-19(26)9-6-16)23(31)28-20-4-2-3-18(13-20)24-29-30-12-11-27-25(30)34-24/h2-14H,15H2,1H3,(H,28,31)
InChIKeySSAXACYDCGXZEO-UHFFFAOYSA-N
XLogP5.44
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(3-ethyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2219007
N-(3-(imidazo[2,1-b]thiazol-6-yl)phenyl)-3,4-dimethoxybenzamide
CID 7151241
2-bromo-N-[3-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenyl]prop-2-enamide
CID 122187374
N-(2-amino-4-fluorophenyl)-4-[[4-[(3,4-dimethoxyphenyl)methylamino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide
CID 153528566
US10130619, Example 111
CID 121407495
US10130619, Example 19
CID 121407508
US10130619, Example 157
CID 121407684
3-[2-(3,4-Dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]aniline
CID 122187553
N-(3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl)-2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamide
CID 4972592
3,4-diethoxy-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)benzamide
CID 7151293
3,4-diethoxy-N-(2-(2-(4-fluorophenyl)-6-methylthiazolo[3,2-b][1,2,4]triazol-5-yl)ethyl)benzamide
CID 18575063
3,4-diethoxy-N-(2-(2-(4-fluorophenyl)thiazolo[3,2-b][1,2,4]triazol-6-yl)ethyl)benzamide
CID 18564659

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methoxy]-N-(3-imidazo[2,1-b][1,3,4]thiadiazol-2-ylphenyl)-3-methoxybenzamide?
The IUPAC name of 4-[(4-fluorophenyl)methoxy]-N-(3-imidazo[2,1-b][1,3,4]thiadiazol-2-ylphenyl)-3-methoxybenzamide (CID 168787269) is 4-[(4-fluorophenyl)methoxy]-N-(3-imidazo[2,1-b][1,3,4]thiadiazol-2-ylphenyl)-3-methoxybenzamide.
What is the SMILES notation for 4-[(4-fluorophenyl)methoxy]-N-(3-imidazo[2,1-b][1,3,4]thiadiazol-2-ylphenyl)-3-methoxybenzamide?
The canonical SMILES for 4-[(4-fluorophenyl)methoxy]-N-(3-imidazo[2,1-b][1,3,4]thiadiazol-2-ylphenyl)-3-methoxybenzamide is COc1cc(C(=O)Nc2cccc(-c3nn4ccnc4s3)c2)ccc1OCc1ccc(F)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methoxy]-N-(3-imidazo[2,1-b][1,3,4]thiadiazol-2-ylphenyl)-3-methoxybenzamide?
The InChIKey is SSAXACYDCGXZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O3S/c1-32-22-14-17(7-10-21(22)33-15-16-5-8-19(26)9-6-16)23(31)28-20-4-2-3-18(13-20)24-29-30-12-11-27-25(30)34-24/h2-14H,15H2,1H3,(H,28,31).
What are the key properties of 4-[(4-fluorophenyl)methoxy]-N-(3-imidazo[2,1-b][1,3,4]thiadiazol-2-ylphenyl)-3-methoxybenzamide?
4-[(4-fluorophenyl)methoxy]-N-(3-imidazo[2,1-b][1,3,4]thiadiazol-2-ylphenyl)-3-methoxybenzamide has a molecular weight of 474.52 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methoxy]-N-(3-imidazo[2,1-b][1,3,4]thiadiazol-2-ylphenyl)-3-methoxybenzamide is sourced from PubChem (CID 168787269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).