N-[3-(2-methylphenyl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]-1,2-benzothiazole-3-carboxamide

C22H16N4O2S — CID 166822286

IUPACN-[3-(2-methylphenyl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]-1,2-benzothiazole-3-carboxamide
SMILESCc1ccccc1C1NC(=O)c2ccnc(NC(=O)c3nsc4ccccc34)c21
InChIInChI=1S/C22H16N4O2S/c1-12-6-2-3-7-13(12)18-17-15(21(27)24-18)10-11-23-20(17)25-22(28)19-14-8-4-5-9-16(14)29-26-19/h2-11,18H,1H3,(H,24,27)(H,23,25,28)
InChIKeyLOMWGHLTLQGCDR-UHFFFAOYSA-N
MW400.46 g/mol
LogP4.08
Rot. Bonds3

About N-[3-(2-methylphenyl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]-1,2-benzothiazole-3-carboxamide

N-[3-(2-methylphenyl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]-1,2-benzothiazole-3-carboxamide (PubChem CID 166822286) has the molecular formula C22H16N4O2S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-[3-(2-methylphenyl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2-methylphenyl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]-1,2-benzothiazole-3-carboxamide
PubChem CID166822286
Molecular FormulaC22H16N4O2S
Molecular Weight400.46 g/mol
Exact Mass400.10
IUPAC NameN-[3-(2-methylphenyl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]-1,2-benzothiazole-3-carboxamide
SMILESCc1ccccc1C1NC(=O)c2ccnc(NC(=O)c3nsc4ccccc34)c21
InChIInChI=1S/C22H16N4O2S/c1-12-6-2-3-7-13(12)18-17-15(21(27)24-18)10-11-23-20(17)25-22(28)19-14-8-4-5-9-16(14)29-26-19/h2-11,18H,1H3,(H,24,27)(H,23,25,28)
InChIKeyLOMWGHLTLQGCDR-UHFFFAOYSA-N
XLogP4.08
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(2-chloro-4,5-difluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1,2-benzothiazole-3-carboxamide
CID 166821545
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-[7-(2,2-difluoroethylcarbamoyl)-1-hydroxy-3-(2-methylphenyl)-2,3-dihydro-1H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide
CID 166822599
N-[6-bromo-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide
CID 166821569
7-fluoro-N-[(3S)-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide
CID 166821547
N-[6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide
CID 166822304
5-chloro-N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1,2-benzoxazole-3-carboxamide
CID 176619299
N-[3-(2-methylphenyl)-6-(1-methylpyrazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide
CID 166821557
N-[3-(2-methylphenyl)-6-(oxetan-3-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide
CID 166821536
N-[(3S)-4,4-diethyl-2-oxopyrrolidin-3-yl]-1,2-benzothiazole-3-carboxamide
CID 164637801
N-[3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-phenyl-1H-pyrazole-5-carboxamide
CID 176619907
N-[7-ethenyl-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide
CID 166822742

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylphenyl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]-1,2-benzothiazole-3-carboxamide?
The IUPAC name of N-[3-(2-methylphenyl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]-1,2-benzothiazole-3-carboxamide (CID 166822286) is N-[3-(2-methylphenyl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for N-[3-(2-methylphenyl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for N-[3-(2-methylphenyl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]-1,2-benzothiazole-3-carboxamide is Cc1ccccc1C1NC(=O)c2ccnc(NC(=O)c3nsc4ccccc34)c21.
What is the InChIKey of N-[3-(2-methylphenyl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]-1,2-benzothiazole-3-carboxamide?
The InChIKey is LOMWGHLTLQGCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O2S/c1-12-6-2-3-7-13(12)18-17-15(21(27)24-18)10-11-23-20(17)25-22(28)19-14-8-4-5-9-16(14)29-26-19/h2-11,18H,1H3,(H,24,27)(H,23,25,28).
What are the key properties of N-[3-(2-methylphenyl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]-1,2-benzothiazole-3-carboxamide?
N-[3-(2-methylphenyl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]-1,2-benzothiazole-3-carboxamide has a molecular weight of 400.46 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylphenyl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 166822286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).