2-[5-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile

C21H21N5S — CID 163348772

IUPAC2-[5-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile
SMILESCc1ccc2sc(N3CC4CN(c5ncccc5C#N)CC4C3)nc2c1C
InChIInChI=1S/C21H21N5S/c1-13-5-6-18-19(14(13)2)24-21(27-18)26-11-16-9-25(10-17(16)12-26)20-15(8-22)4-3-7-23-20/h3-7,16-17H,9-12H2,1-2H3
InChIKeySNWSVINELUBIRN-UHFFFAOYSA-N
MW375.50 g/mol
LogP3.75
Rot. Bonds2

About 2-[5-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile

2-[5-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile (PubChem CID 163348772) has the molecular formula C21H21N5S and a molecular weight of 375.50 g/mol. Its IUPAC name is 2-[5-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[5-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile
PubChem CID163348772
Molecular FormulaC21H21N5S
Molecular Weight375.50 g/mol
Exact Mass375.15
IUPAC Name2-[5-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile
SMILESCc1ccc2sc(N3CC4CN(c5ncccc5C#N)CC4C3)nc2c1C
InChIInChI=1S/C21H21N5S/c1-13-5-6-18-19(14(13)2)24-21(27-18)26-11-16-9-25(10-17(16)12-26)20-15(8-22)4-3-7-23-20/h3-7,16-17H,9-12H2,1-2H3
InChIKeySNWSVINELUBIRN-UHFFFAOYSA-N
XLogP3.75
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[5-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[5-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile (CID 163348772) is 2-[5-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[5-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[5-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile is Cc1ccc2sc(N3CC4CN(c5ncccc5C#N)CC4C3)nc2c1C.
What is the InChIKey of 2-[5-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile?
The InChIKey is SNWSVINELUBIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5S/c1-13-5-6-18-19(14(13)2)24-21(27-18)26-11-16-9-25(10-17(16)12-26)20-15(8-22)4-3-7-23-20/h3-7,16-17H,9-12H2,1-2H3.
What are the key properties of 2-[5-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile?
2-[5-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile has a molecular weight of 375.50 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4,5-dimethyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 163348772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).