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

C14H17N3S — CID 129479789

IUPAC2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzothiazole
SMILESCN1C[C@@H]2CN(c3nc4ccccc4s3)C[C@@H]2C1
InChIInChI=1S/C14H17N3S/c1-16-6-10-8-17(9-11(10)7-16)14-15-12-4-2-3-5-13(12)18-14/h2-5,10-11H,6-9H2,1H3/t10-,11+
InChIKeyXAFOJYQREUITTR-PHIMTYICSA-N
MW259.38 g/mol
LogP2.29
Rot. Bonds1

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

2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzothiazole (PubChem CID 129479789) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzothiazole
PubChem CID129479789
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzothiazole
SMILESCN1C[C@@H]2CN(c3nc4ccccc4s3)C[C@@H]2C1
InChIInChI=1S/C14H17N3S/c1-16-6-10-8-17(9-11(10)7-16)14-15-12-4-2-3-5-13(12)18-14/h2-5,10-11H,6-9H2,1H3/t10-,11+
InChIKeyXAFOJYQREUITTR-PHIMTYICSA-N
XLogP2.29
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzothiazole with MolForge

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Related Compounds

2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole
CID 60916528
2-[(3S)-3-methylpiperazin-1-yl]-1,3-benzothiazole
CID 94450634
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate
CID 90606752
1-(1,3-benzothiazol-2-yl)-N,N-dimethylpyrrolidin-3-amine
CID 141142598
1-(1,3-benzothiazol-2-yl)pyrrolidin-3-amine
CID 62068037
2-(3-chloro-4-methylpiperidin-1-yl)-1,3-benzothiazole
CID 102960755
2-[4-(2-chloroethyl)piperazin-1-yl]-1,3-benzothiazole
CID 63392325
(1R,2S,9S)-11-(1,3-benzothiazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 56880052
4,5-dimethyl-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole
CID 121185466
1-(1,3-benzothiazol-2-yl)-N-propylazetidine-3-carboxamide
CID 90603975
N-(4-acetamidophenyl)-1-(1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 90604030
2-piperazin-1-yl-1,3-benzothiazole;hydrochloride
CID 45286058

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzothiazole?
The IUPAC name of 2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzothiazole (CID 129479789) is 2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzothiazole is CN1C[C@@H]2CN(c3nc4ccccc4s3)C[C@@H]2C1.
What is the InChIKey of 2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzothiazole?
The InChIKey is XAFOJYQREUITTR-PHIMTYICSA-N. The full InChI is InChI=1S/C14H17N3S/c1-16-6-10-8-17(9-11(10)7-16)14-15-12-4-2-3-5-13(12)18-14/h2-5,10-11H,6-9H2,1H3/t10-,11+.
What are the key properties of 2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzothiazole?
2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzothiazole has a molecular weight of 259.38 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzothiazole is sourced from PubChem (CID 129479789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).