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

C21H21N5S — CID 163345011

IUPAC2-[5-(4-ethyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile
SMILESCCc1cccc2sc(N3CC4CN(c5ncccc5C#N)CC4C3)nc12
InChIInChI=1S/C21H21N5S/c1-2-14-5-3-7-18-19(14)24-21(27-18)26-12-16-10-25(11-17(16)13-26)20-15(9-22)6-4-8-23-20/h3-8,16-17H,2,10-13H2,1H3
InChIKeyVLOQLXQUBBDERP-UHFFFAOYSA-N
MW375.50 g/mol
LogP3.70
Rot. Bonds3

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

2-[5-(4-ethyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile (PubChem CID 163345011) has the molecular formula C21H21N5S and a molecular weight of 375.50 g/mol. Its IUPAC name is 2-[5-(4-ethyl-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-ethyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile
PubChem CID163345011
Molecular FormulaC21H21N5S
Molecular Weight375.50 g/mol
Exact Mass375.15
IUPAC Name2-[5-(4-ethyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile
SMILESCCc1cccc2sc(N3CC4CN(c5ncccc5C#N)CC4C3)nc12
InChIInChI=1S/C21H21N5S/c1-2-14-5-3-7-18-19(14)24-21(27-18)26-12-16-10-25(11-17(16)13-26)20-15(9-22)6-4-8-23-20/h3-8,16-17H,2,10-13H2,1H3
InChIKeyVLOQLXQUBBDERP-UHFFFAOYSA-N
XLogP3.70
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[5-(4-ethyl-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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Related Compounds

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
4-ethyl-1,3-benzothiazole-2-carbonitrile
CID 55264610
4-ethyl-2-[3-(fluoromethyl)pyrrolidin-1-yl]-1,3-benzothiazole
CID 163348320
2-(3-azabicyclo[4.1.0]heptan-3-yl)pyridine-3-carbonitrile
CID 117045417
2-[(1R,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridine-3-carbonitrile
CID 164691733
[1-(4-ethyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 166603541
2-thiomorpholin-4-ylpyridine-3-carbonitrile
CID 28787469
2-[2-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbonitrile
CID 163344563
4-ethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081618
2-(3-ethylpiperazin-1-yl)pyridine-3-carbonitrile
CID 167849231
2-(4-benzylpiperazin-1-yl)-4-ethyl-1,3-benzothiazole
CID 90601926
2-[(3S)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 58826334

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-ethyl-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-ethyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile (CID 163345011) is 2-[5-(4-ethyl-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-ethyl-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-ethyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile is CCc1cccc2sc(N3CC4CN(c5ncccc5C#N)CC4C3)nc12.
What is the InChIKey of 2-[5-(4-ethyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile?
The InChIKey is VLOQLXQUBBDERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5S/c1-2-14-5-3-7-18-19(14)24-21(27-18)26-12-16-10-25(11-17(16)13-26)20-15(9-22)6-4-8-23-20/h3-8,16-17H,2,10-13H2,1H3.
What are the key properties of 2-[5-(4-ethyl-1,3-benzothiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile?
2-[5-(4-ethyl-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 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-ethyl-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 163345011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).