4-[6-[3-(2,2-difluorocyclopropyl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide

C23H19F2N3O2S — CID 167532679

IUPAC4-[6-[3-(2,2-difluorocyclopropyl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)CCC4CC4(F)F)ccc23)cc1
InChIInChI=1S/C23H19F2N3O2S/c1-26-21(30)14-4-2-13(3-5-14)17-12-28-18-8-6-15(10-20(18)31-22(28)27-17)19(29)9-7-16-11-23(16,24)25/h2-6,8,10,12,16H,7,9,11H2,1H3,(H,26,30)
InChIKeyAELPFMCANOLZJF-UHFFFAOYSA-N
MW439.49 g/mol
LogP5.19
Rot. Bonds6

About 4-[6-[3-(2,2-difluorocyclopropyl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide

4-[6-[3-(2,2-difluorocyclopropyl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide (PubChem CID 167532679) has the molecular formula C23H19F2N3O2S and a molecular weight of 439.49 g/mol. Its IUPAC name is 4-[6-[3-(2,2-difluorocyclopropyl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[6-[3-(2,2-difluorocyclopropyl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide
PubChem CID167532679
Molecular FormulaC23H19F2N3O2S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name4-[6-[3-(2,2-difluorocyclopropyl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)CCC4CC4(F)F)ccc23)cc1
InChIInChI=1S/C23H19F2N3O2S/c1-26-21(30)14-4-2-13(3-5-14)17-12-28-18-8-6-15(10-20(18)31-22(28)27-17)19(29)9-7-16-11-23(16,24)25/h2-6,8,10,12,16H,7,9,11H2,1H3,(H,26,30)
InChIKeyAELPFMCANOLZJF-UHFFFAOYSA-N
XLogP5.19
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.49
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
CID 164571923
N-methyl-4-[6-[2-[3-(trifluoromethyl)oxetan-3-yl]acetyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]benzamide
CID 167625188
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
4-[6-(5-hydroxy-3-methylpentanoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide
CID 167681354
N-[(1R)-1-cyclopropylethyl]-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 167163435
N-[(4-hydroxycyclohexyl)methyl]-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 167163411
2-[4-(methylcarbamoyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 164571726
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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-(2,2-difluorocyclopropyl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide?
The IUPAC name of 4-[6-[3-(2,2-difluorocyclopropyl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide (CID 167532679) is 4-[6-[3-(2,2-difluorocyclopropyl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[6-[3-(2,2-difluorocyclopropyl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide?
The canonical SMILES for 4-[6-[3-(2,2-difluorocyclopropyl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide is CNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)CCC4CC4(F)F)ccc23)cc1.
What is the InChIKey of 4-[6-[3-(2,2-difluorocyclopropyl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide?
The InChIKey is AELPFMCANOLZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O2S/c1-26-21(30)14-4-2-13(3-5-14)17-12-28-18-8-6-15(10-20(18)31-22(28)27-17)19(29)9-7-16-11-23(16,24)25/h2-6,8,10,12,16H,7,9,11H2,1H3,(H,26,30).
What are the key properties of 4-[6-[3-(2,2-difluorocyclopropyl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide?
4-[6-[3-(2,2-difluorocyclopropyl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide has a molecular weight of 439.49 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-(2,2-difluorocyclopropyl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide is sourced from PubChem (CID 167532679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).