N-[6-(1-acetyl-5-methyl-2,3-dihydroindol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide

C22H20FN3O2S — CID 138504646

IUPACN-[6-(1-acetyl-5-methyl-2,3-dihydroindol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCC(=O)N1CCc2c1ccc(C)c2-c1ccc2nc(NC(=O)C3CC3F)sc2c1
InChIInChI=1S/C22H20FN3O2S/c1-11-3-6-18-14(7-8-26(18)12(2)27)20(11)13-4-5-17-19(9-13)29-22(24-17)25-21(28)15-10-16(15)23/h3-6,9,15-16H,7-8,10H2,1-2H3,(H,24,25,28)
InChIKeyMCYIVRQLSUZJFI-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.48
Rot. Bonds3

About N-[6-(1-acetyl-5-methyl-2,3-dihydroindol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide

N-[6-(1-acetyl-5-methyl-2,3-dihydroindol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 138504646) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[6-(1-acetyl-5-methyl-2,3-dihydroindol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[6-(1-acetyl-5-methyl-2,3-dihydroindol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID138504646
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC NameN-[6-(1-acetyl-5-methyl-2,3-dihydroindol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCC(=O)N1CCc2c1ccc(C)c2-c1ccc2nc(NC(=O)C3CC3F)sc2c1
InChIInChI=1S/C22H20FN3O2S/c1-11-3-6-18-14(7-8-26(18)12(2)27)20(11)13-4-5-17-19(9-13)29-22(24-17)25-21(28)15-10-16(15)23/h3-6,9,15-16H,7-8,10H2,1-2H3,(H,24,25,28)
InChIKeyMCYIVRQLSUZJFI-UHFFFAOYSA-N
XLogP4.48
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,2S)-2-fluoro-N-[6-(2-fluoro-6-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138504758
2-fluoro-N-[6-(5-methyl-2-oxo-1,3-dihydroindol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138504624
N-[6-(2-chloro-6-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 138504813
cis-(1S,2S)-2-fluoro-N-(6-phenyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 164620816
2-fluoro-N-[6-(3-methylpyrazin-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138504590
cis-(1R,2R)-2-fluoro-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138513826
cis-(1S,2S)-N-[6-(5-cyano-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 138504677
N-[6-(3-chloro-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 138504650
2-fluoro-N-[6-(5-methyl-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138504685
[5-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-4-methyl-2-pyridinyl]-trimethylazanium
CID 162366660
2-fluoro-N-[6-(7-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138504742
cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-1-oxidopyridin-1-ium-3-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 158155404

Frequently Asked Questions

What is the IUPAC name of N-[6-(1-acetyl-5-methyl-2,3-dihydroindol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of N-[6-(1-acetyl-5-methyl-2,3-dihydroindol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide (CID 138504646) is N-[6-(1-acetyl-5-methyl-2,3-dihydroindol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[6-(1-acetyl-5-methyl-2,3-dihydroindol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[6-(1-acetyl-5-methyl-2,3-dihydroindol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide is CC(=O)N1CCc2c1ccc(C)c2-c1ccc2nc(NC(=O)C3CC3F)sc2c1.
What is the InChIKey of N-[6-(1-acetyl-5-methyl-2,3-dihydroindol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is MCYIVRQLSUZJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c1-11-3-6-18-14(7-8-26(18)12(2)27)20(11)13-4-5-17-19(9-13)29-22(24-17)25-21(28)15-10-16(15)23/h3-6,9,15-16H,7-8,10H2,1-2H3,(H,24,25,28).
What are the key properties of N-[6-(1-acetyl-5-methyl-2,3-dihydroindol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide?
N-[6-(1-acetyl-5-methyl-2,3-dihydroindol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1-acetyl-5-methyl-2,3-dihydroindol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 138504646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).