N-[7-(2,2-difluoroethylcarbamoyl)-1-hydroxy-3-(2-methylphenyl)-2,3-dihydro-1H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide

C26H22F2N4O3S — CID 166822599

IUPACN-[7-(2,2-difluoroethylcarbamoyl)-1-hydroxy-3-(2-methylphenyl)-2,3-dihydro-1H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide
SMILESCc1ccccc1C1NC(O)c2c(C(=O)NCC(F)F)ccc(NC(=O)c3nsc4ccccc34)c21
InChIInChI=1S/C26H22F2N4O3S/c1-13-6-2-3-7-14(13)22-21-17(30-26(35)23-15-8-4-5-9-18(15)36-32-23)11-10-16(20(21)25(34)31-22)24(33)29-12-19(27)28/h2-11,19,22,25,31,34H,12H2,1H3,(H,29,33)(H,30,35)
InChIKeyYJKLFESPRCDASK-UHFFFAOYSA-N
MW508.55 g/mol
LogP4.54
Rot. Bonds6

About N-[7-(2,2-difluoroethylcarbamoyl)-1-hydroxy-3-(2-methylphenyl)-2,3-dihydro-1H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide

N-[7-(2,2-difluoroethylcarbamoyl)-1-hydroxy-3-(2-methylphenyl)-2,3-dihydro-1H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide (PubChem CID 166822599) has the molecular formula C26H22F2N4O3S and a molecular weight of 508.55 g/mol. Its IUPAC name is N-[7-(2,2-difluoroethylcarbamoyl)-1-hydroxy-3-(2-methylphenyl)-2,3-dihydro-1H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-[7-(2,2-difluoroethylcarbamoyl)-1-hydroxy-3-(2-methylphenyl)-2,3-dihydro-1H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide
PubChem CID166822599
Molecular FormulaC26H22F2N4O3S
Molecular Weight508.55 g/mol
Exact Mass508.14
IUPAC NameN-[7-(2,2-difluoroethylcarbamoyl)-1-hydroxy-3-(2-methylphenyl)-2,3-dihydro-1H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide
SMILESCc1ccccc1C1NC(O)c2c(C(=O)NCC(F)F)ccc(NC(=O)c3nsc4ccccc34)c21
InChIInChI=1S/C26H22F2N4O3S/c1-13-6-2-3-7-14(13)22-21-17(30-26(35)23-15-8-4-5-9-18(15)36-32-23)11-10-16(20(21)25(34)31-22)24(33)29-12-19(27)28/h2-11,19,22,25,31,34H,12H2,1H3,(H,29,33)(H,30,35)
InChIKeyYJKLFESPRCDASK-UHFFFAOYSA-N
XLogP4.54
TPSA103.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(2-methylphenyl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]-1,2-benzothiazole-3-carboxamide
CID 166822286
N-[2-[(2-ethoxyphenyl)methylcarbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide
CID 53091505
N-[6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide
CID 166822304
N-[(7R)-7-(5-fluoro-2-methylphenyl)-9-oxo-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]isoindol-6-yl]-1,2-benzothiazole-3-carboxamide
CID 170750876
N-[2-[[(2R)-1-(furan-2-yl)propan-2-yl]carbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide
CID 93060296
N-(2,2-difluoroethyl)-1-(methylamino)isoquinoline-4-carboxamide
CID 106772538
N-[7-ethenyl-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide
CID 166822742
N-[5-[[(2S)-1-(furan-2-yl)propan-2-yl]carbamoyl]-2-methylphenyl]-1,2-benzothiazole-3-carboxamide
CID 93060285
N-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-2-methylphenyl]-1,2-benzothiazole-3-carboxamide
CID 53091485
N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide
CID 53091519
7-fluoro-N-[(3S)-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide
CID 166821547
N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide
CID 93060275

Frequently Asked Questions

What is the IUPAC name of N-[7-(2,2-difluoroethylcarbamoyl)-1-hydroxy-3-(2-methylphenyl)-2,3-dihydro-1H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide?
The IUPAC name of N-[7-(2,2-difluoroethylcarbamoyl)-1-hydroxy-3-(2-methylphenyl)-2,3-dihydro-1H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide (CID 166822599) is N-[7-(2,2-difluoroethylcarbamoyl)-1-hydroxy-3-(2-methylphenyl)-2,3-dihydro-1H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for N-[7-(2,2-difluoroethylcarbamoyl)-1-hydroxy-3-(2-methylphenyl)-2,3-dihydro-1H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for N-[7-(2,2-difluoroethylcarbamoyl)-1-hydroxy-3-(2-methylphenyl)-2,3-dihydro-1H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide is Cc1ccccc1C1NC(O)c2c(C(=O)NCC(F)F)ccc(NC(=O)c3nsc4ccccc34)c21.
What is the InChIKey of N-[7-(2,2-difluoroethylcarbamoyl)-1-hydroxy-3-(2-methylphenyl)-2,3-dihydro-1H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide?
The InChIKey is YJKLFESPRCDASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N4O3S/c1-13-6-2-3-7-14(13)22-21-17(30-26(35)23-15-8-4-5-9-18(15)36-32-23)11-10-16(20(21)25(34)31-22)24(33)29-12-19(27)28/h2-11,19,22,25,31,34H,12H2,1H3,(H,29,33)(H,30,35).
What are the key properties of N-[7-(2,2-difluoroethylcarbamoyl)-1-hydroxy-3-(2-methylphenyl)-2,3-dihydro-1H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide?
N-[7-(2,2-difluoroethylcarbamoyl)-1-hydroxy-3-(2-methylphenyl)-2,3-dihydro-1H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide has a molecular weight of 508.55 g/mol, XLogP of 4.54, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2,2-difluoroethylcarbamoyl)-1-hydroxy-3-(2-methylphenyl)-2,3-dihydro-1H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 166822599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).