[2-(6-methyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone

C27H25N3OS — CID 67116715

IUPAC[2-(6-methyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone
SMILESCc1ccc2nc(N3CC4CN(C(=O)c5ccccc5-c5ccccc5)CC4C3)sc2c1
InChIInChI=1S/C27H25N3OS/c1-18-11-12-24-25(13-18)32-27(28-24)30-16-20-14-29(15-21(20)17-30)26(31)23-10-6-5-9-22(23)19-7-3-2-4-8-19/h2-13,20-21H,14-17H2,1H3
InChIKeyXBXFTAANADBTHX-UHFFFAOYSA-N
MW439.58 g/mol
LogP5.48
Rot. Bonds3

About [2-(6-methyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone

[2-(6-methyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone (PubChem CID 67116715) has the molecular formula C27H25N3OS and a molecular weight of 439.58 g/mol. Its IUPAC name is [2-(6-methyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone.

Molecular Properties

Compound Name[2-(6-methyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone
PubChem CID67116715
Molecular FormulaC27H25N3OS
Molecular Weight439.58 g/mol
Exact Mass439.17
IUPAC Name[2-(6-methyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone
SMILESCc1ccc2nc(N3CC4CN(C(=O)c5ccccc5-c5ccccc5)CC4C3)sc2c1
InChIInChI=1S/C27H25N3OS/c1-18-11-12-24-25(13-18)32-27(28-24)30-16-20-14-29(15-21(20)17-30)26(31)23-10-6-5-9-22(23)19-7-3-2-4-8-19/h2-13,20-21H,14-17H2,1H3
InChIKeyXBXFTAANADBTHX-UHFFFAOYSA-N
XLogP5.48
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone
CID 67116901
[2-(6-methyl-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone
CID 67116353
N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 44898466
[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3-methylphenyl)phenyl]methanone
CID 86286591
[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone
CID 89487902
[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 71554001
[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 90611653
(E)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 7292534
1-(6-propan-2-yl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
CID 52903693
(4-benzhydrylpiperazin-1-yl)-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone
CID 90611224
(2-chlorophenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538906
1-(1,3-benzothiazol-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90609369

Frequently Asked Questions

What is the IUPAC name of [2-(6-methyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone?
The IUPAC name of [2-(6-methyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone (CID 67116715) is [2-(6-methyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone.
What is the SMILES notation for [2-(6-methyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone?
The canonical SMILES for [2-(6-methyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone is Cc1ccc2nc(N3CC4CN(C(=O)c5ccccc5-c5ccccc5)CC4C3)sc2c1.
What is the InChIKey of [2-(6-methyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone?
The InChIKey is XBXFTAANADBTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3OS/c1-18-11-12-24-25(13-18)32-27(28-24)30-16-20-14-29(15-21(20)17-30)26(31)23-10-6-5-9-22(23)19-7-3-2-4-8-19/h2-13,20-21H,14-17H2,1H3.
What are the key properties of [2-(6-methyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone?
[2-(6-methyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone has a molecular weight of 439.58 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-methyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone is sourced from PubChem (CID 67116715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).