N-methyl-4-[6-[2-[3-(trifluoromethyl)oxetan-3-yl]acetyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]benzamide

C23H18F3N3O3S — CID 167625188

IUPACN-methyl-4-[6-[2-[3-(trifluoromethyl)oxetan-3-yl]acetyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]benzamide
SMILESCNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)CC4(C(F)(F)F)COC4)ccc23)cc1
InChIInChI=1S/C23H18F3N3O3S/c1-27-20(31)14-4-2-13(3-5-14)16-10-29-17-7-6-15(8-19(17)33-21(29)28-16)18(30)9-22(11-32-12-22)23(24,25)26/h2-8,10H,9,11-12H2,1H3,(H,27,31)
InChIKeyMZSSQLPNSJFNOU-UHFFFAOYSA-N
MW473.48 g/mol
LogP4.73
Rot. Bonds5

About N-methyl-4-[6-[2-[3-(trifluoromethyl)oxetan-3-yl]acetyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]benzamide

N-methyl-4-[6-[2-[3-(trifluoromethyl)oxetan-3-yl]acetyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]benzamide (PubChem CID 167625188) has the molecular formula C23H18F3N3O3S and a molecular weight of 473.48 g/mol. Its IUPAC name is N-methyl-4-[6-[2-[3-(trifluoromethyl)oxetan-3-yl]acetyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[6-[2-[3-(trifluoromethyl)oxetan-3-yl]acetyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]benzamide
PubChem CID167625188
Molecular FormulaC23H18F3N3O3S
Molecular Weight473.48 g/mol
Exact Mass473.10
IUPAC NameN-methyl-4-[6-[2-[3-(trifluoromethyl)oxetan-3-yl]acetyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]benzamide
SMILESCNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)CC4(C(F)(F)F)COC4)ccc23)cc1
InChIInChI=1S/C23H18F3N3O3S/c1-27-20(31)14-4-2-13(3-5-14)16-10-29-17-7-6-15(8-19(17)33-21(29)28-16)18(30)9-22(11-32-12-22)23(24,25)26/h2-8,10H,9,11-12H2,1H3,(H,27,31)
InChIKeyMZSSQLPNSJFNOU-UHFFFAOYSA-N
XLogP4.73
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
CID 164571923
4-[6-[3-(2,2-difluorocyclopropyl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide
CID 167532679
4-[6-[3-(3-hydroxycyclobutyl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide
CID 167666013
N-methyl-4-[6-(5-pyrrolidin-1-ylpentanoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]benzamide
CID 167691694
4-[6-(5-hydroxy-3-methylpentanoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide
CID 167681354
N-[(4-hydroxycyclohexyl)methyl]-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 167163411
N-[(1R)-1-cyclopropylethyl]-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 167163435
4-[6-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide
CID 167684727
2-[4-(methylcarbamoyl)phenyl]-N-[(1-methylpyrrolidin-3-yl)methyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 164571678
N-(2-azaspiro[3.3]heptan-6-yl)-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;formic acid
CID 172763244
6-[[[2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carbonyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carboxylic acid
CID 175792731
2-[4-(methylcarbamoyl)phenyl]-N-(1-propylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 164571980

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[6-[2-[3-(trifluoromethyl)oxetan-3-yl]acetyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]benzamide?
The IUPAC name of N-methyl-4-[6-[2-[3-(trifluoromethyl)oxetan-3-yl]acetyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]benzamide (CID 167625188) is N-methyl-4-[6-[2-[3-(trifluoromethyl)oxetan-3-yl]acetyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]benzamide.
What is the SMILES notation for N-methyl-4-[6-[2-[3-(trifluoromethyl)oxetan-3-yl]acetyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]benzamide?
The canonical SMILES for N-methyl-4-[6-[2-[3-(trifluoromethyl)oxetan-3-yl]acetyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]benzamide is CNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)CC4(C(F)(F)F)COC4)ccc23)cc1.
What is the InChIKey of N-methyl-4-[6-[2-[3-(trifluoromethyl)oxetan-3-yl]acetyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]benzamide?
The InChIKey is MZSSQLPNSJFNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O3S/c1-27-20(31)14-4-2-13(3-5-14)16-10-29-17-7-6-15(8-19(17)33-21(29)28-16)18(30)9-22(11-32-12-22)23(24,25)26/h2-8,10H,9,11-12H2,1H3,(H,27,31).
What are the key properties of N-methyl-4-[6-[2-[3-(trifluoromethyl)oxetan-3-yl]acetyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]benzamide?
N-methyl-4-[6-[2-[3-(trifluoromethyl)oxetan-3-yl]acetyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]benzamide has a molecular weight of 473.48 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[6-[2-[3-(trifluoromethyl)oxetan-3-yl]acetyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]benzamide is sourced from PubChem (CID 167625188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).