N-(1,3-benzothiazol-2-ylmethyl)-2-[[(1S)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl]oxy]-N-methylacetamide

C21H19FN2O3S — CID 51935146

IUPACN-(1,3-benzothiazol-2-ylmethyl)-2-[[(1S)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl]oxy]-N-methylacetamide
SMILESC[C@H]1CC(=O)c2c(OCC(=O)N(C)Cc3nc4ccccc4s3)ccc(F)c21
InChIInChI=1S/C21H19FN2O3S/c1-12-9-15(25)21-16(8-7-13(22)20(12)21)27-11-19(26)24(2)10-18-23-14-5-3-4-6-17(14)28-18/h3-8,12H,9-11H2,1-2H3/t12-/m0/s1
InChIKeyKOKAARDKPDBNDM-LBPRGKRZSA-N
MW398.46 g/mol
LogP4.16
Rot. Bonds5

About N-(1,3-benzothiazol-2-ylmethyl)-2-[[(1S)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl]oxy]-N-methylacetamide

N-(1,3-benzothiazol-2-ylmethyl)-2-[[(1S)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl]oxy]-N-methylacetamide (PubChem CID 51935146) has the molecular formula C21H19FN2O3S and a molecular weight of 398.46 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-2-[[(1S)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl]oxy]-N-methylacetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-2-[[(1S)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl]oxy]-N-methylacetamide
PubChem CID51935146
Molecular FormulaC21H19FN2O3S
Molecular Weight398.46 g/mol
Exact Mass398.11
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-2-[[(1S)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl]oxy]-N-methylacetamide
SMILESC[C@H]1CC(=O)c2c(OCC(=O)N(C)Cc3nc4ccccc4s3)ccc(F)c21
InChIInChI=1S/C21H19FN2O3S/c1-12-9-15(25)21-16(8-7-13(22)20(12)21)27-11-19(26)24(2)10-18-23-14-5-3-4-6-17(14)28-18/h3-8,12H,9-11H2,1-2H3/t12-/m0/s1
InChIKeyKOKAARDKPDBNDM-LBPRGKRZSA-N
XLogP4.16
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-2-(2-ethylphenoxy)-N-methylacetamide
CID 78810702
N-(1,3-benzothiazol-2-ylmethyl)-2-(2,5-dimethylphenoxy)-N-methylacetamide
CID 9328120
N-(1,3-benzothiazol-2-ylmethyl)-2-(2-benzylphenoxy)-N-methylacetamide
CID 9372728
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-naphthalen-2-yloxyacetamide
CID 7670189
N-(1,3-benzothiazol-2-ylmethyl)-2-(4-cyano-2-ethoxyphenoxy)-N-methylacetamide
CID 8561127
N-(1,3-benzothiazol-2-ylmethyl)-2,6-difluoro-N-methylbenzamide
CID 16606856
2-[(7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl)oxy]-N-methyl-N-(4-nitrophenyl)acetamide
CID 42883513
N-(1,3-benzothiazol-2-ylmethyl)-2-(2-formyl-4-nitrophenoxy)-N-methylacetamide
CID 8808890
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60666090
N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide
CID 43346972
(3S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-ethoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 9392514
N-(1,3-benzothiazol-2-ylmethyl)-3,4-dimethoxy-N-methylbenzamide
CID 9372481

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-[[(1S)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl]oxy]-N-methylacetamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-[[(1S)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl]oxy]-N-methylacetamide (CID 51935146) is N-(1,3-benzothiazol-2-ylmethyl)-2-[[(1S)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl]oxy]-N-methylacetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-2-[[(1S)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl]oxy]-N-methylacetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-2-[[(1S)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl]oxy]-N-methylacetamide is C[C@H]1CC(=O)c2c(OCC(=O)N(C)Cc3nc4ccccc4s3)ccc(F)c21.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-2-[[(1S)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl]oxy]-N-methylacetamide?
The InChIKey is KOKAARDKPDBNDM-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H19FN2O3S/c1-12-9-15(25)21-16(8-7-13(22)20(12)21)27-11-19(26)24(2)10-18-23-14-5-3-4-6-17(14)28-18/h3-8,12H,9-11H2,1-2H3/t12-/m0/s1.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-2-[[(1S)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl]oxy]-N-methylacetamide?
N-(1,3-benzothiazol-2-ylmethyl)-2-[[(1S)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl]oxy]-N-methylacetamide has a molecular weight of 398.46 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-2-[[(1S)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl]oxy]-N-methylacetamide is sourced from PubChem (CID 51935146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).