1-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]ethanone

C18H20N6OS — CID 167764861

IUPAC1-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]ethanone
SMILESCN1C[C@@H]2CN(C(=O)Cn3cc(-c4nc5ccccc5s4)nn3)C[C@@H]2C1
InChIInChI=1S/C18H20N6OS/c1-22-6-12-8-23(9-13(12)7-22)17(25)11-24-10-15(20-21-24)18-19-14-4-2-3-5-16(14)26-18/h2-5,10,12-13H,6-9,11H2,1H3/t12-,13+
InChIKeyISUBHPICEWQVOI-BETUJISGSA-N
MW368.47 g/mol
LogP1.57
Rot. Bonds3

About 1-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]ethanone

1-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]ethanone (PubChem CID 167764861) has the molecular formula C18H20N6OS and a molecular weight of 368.47 g/mol. Its IUPAC name is 1-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]ethanone
PubChem CID167764861
Molecular FormulaC18H20N6OS
Molecular Weight368.47 g/mol
Exact Mass368.14
IUPAC Name1-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]ethanone
SMILESCN1C[C@@H]2CN(C(=O)Cn3cc(-c4nc5ccccc5s4)nn3)C[C@@H]2C1
InChIInChI=1S/C18H20N6OS/c1-22-6-12-8-23(9-13(12)7-22)17(25)11-24-10-15(20-21-24)18-19-14-4-2-3-5-16(14)26-18/h2-5,10,12-13H,6-9,11H2,1H3/t12-,13+
InChIKeyISUBHPICEWQVOI-BETUJISGSA-N
XLogP1.57
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzothiazole
CID 129479789
N-(1,3-benzothiazol-2-yl)-2-(4-phenyltriazol-1-yl)acetamide
CID 162421443
1-(4-methyl-1,4-diazepan-1-yl)-2-(4-quinolin-3-yltriazol-1-yl)ethanone
CID 167985003
[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 4731615
N-(1,3-benzothiazol-2-yl)-2-[4-(4-methoxyphenyl)triazol-1-yl]acetamide
CID 155528498
[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(3-ethyl-4-hydroxypyrrolidin-1-yl)methanone
CID 166188462
1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62061222
2-[4-(1,3-benzothiazol-2-ylcarbamoyl)triazol-1-yl]acetic acid
CID 66290603
1-[4-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 78853222
1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid
CID 114539319
1-[5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]ethanone
CID 42599340
2-[4-[3-(1,3-benzothiazol-2-yl)pyrazine-2-carbonyl]piperazin-1-yl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 25400964

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]ethanone?
The IUPAC name of 1-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]ethanone (CID 167764861) is 1-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]ethanone.
What is the SMILES notation for 1-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]ethanone?
The canonical SMILES for 1-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]ethanone is CN1C[C@@H]2CN(C(=O)Cn3cc(-c4nc5ccccc5s4)nn3)C[C@@H]2C1.
What is the InChIKey of 1-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]ethanone?
The InChIKey is ISUBHPICEWQVOI-BETUJISGSA-N. The full InChI is InChI=1S/C18H20N6OS/c1-22-6-12-8-23(9-13(12)7-22)17(25)11-24-10-15(20-21-24)18-19-14-4-2-3-5-16(14)26-18/h2-5,10,12-13H,6-9,11H2,1H3/t12-,13+.
What are the key properties of 1-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]ethanone?
1-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]ethanone has a molecular weight of 368.47 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(1,3-benzothiazol-2-yl)triazol-1-yl]ethanone is sourced from PubChem (CID 167764861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).