[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone

C18H22N4O3S — CID 120657477

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone
SMILESO=C(C1CCCN1C1=NS(=O)(=O)c2ccccc21)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C18H22N4O3S/c23-18(21-10-12-8-19-9-13(12)11-21)15-5-3-7-22(15)17-14-4-1-2-6-16(14)26(24,25)20-17/h1-2,4,6,12-13,15,19H,3,5,7-11H2/t12-,13+,15?
InChIKeyCADFMGRVFZBJDW-NNQSOWQGSA-N
MW374.47 g/mol
LogP0.28
Rot. Bonds1

About [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone (PubChem CID 120657477) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone
PubChem CID120657477
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone
SMILESO=C(C1CCCN1C1=NS(=O)(=O)c2ccccc21)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C18H22N4O3S/c23-18(21-10-12-8-19-9-13(12)11-21)15-5-3-7-22(15)17-14-4-1-2-6-16(14)26(24,25)20-17/h1-2,4,6,12-13,15,19H,3,5,7-11H2/t12-,13+,15?
InChIKeyCADFMGRVFZBJDW-NNQSOWQGSA-N
XLogP0.28
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone (CID 120657477) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone is O=C(C1CCCN1C1=NS(=O)(=O)c2ccccc21)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone?
The InChIKey is CADFMGRVFZBJDW-NNQSOWQGSA-N. The full InChI is InChI=1S/C18H22N4O3S/c23-18(21-10-12-8-19-9-13(12)11-21)15-5-3-7-22(15)17-14-4-1-2-6-16(14)26(24,25)20-17/h1-2,4,6,12-13,15,19H,3,5,7-11H2/t12-,13+,15?.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone has a molecular weight of 374.47 g/mol, XLogP of 0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 120657477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).