4,5-dimethyl-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole

C12H19N3S — CID 121185466

IUPAC4,5-dimethyl-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole
SMILESCc1nc(N2CC3CN(C)CC3C2)sc1C
InChIInChI=1S/C12H19N3S/c1-8-9(2)16-12(13-8)15-6-10-4-14(3)5-11(10)7-15/h10-11H,4-7H2,1-3H3
InChIKeyNXVGYDWNGRLMDS-UHFFFAOYSA-N
MW237.37 g/mol
LogP1.76
Rot. Bonds1

About 4,5-dimethyl-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole

4,5-dimethyl-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole (PubChem CID 121185466) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 4,5-dimethyl-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole.

Molecular Properties

Compound Name4,5-dimethyl-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole
PubChem CID121185466
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name4,5-dimethyl-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole
SMILESCc1nc(N2CC3CN(C)CC3C2)sc1C
InChIInChI=1S/C12H19N3S/c1-8-9(2)16-12(13-8)15-6-10-4-14(3)5-11(10)7-15/h10-11H,4-7H2,1-3H3
InChIKeyNXVGYDWNGRLMDS-UHFFFAOYSA-N
XLogP1.76
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole?
The IUPAC name of 4,5-dimethyl-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole (CID 121185466) is 4,5-dimethyl-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole.
What is the SMILES notation for 4,5-dimethyl-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole?
The canonical SMILES for 4,5-dimethyl-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole is Cc1nc(N2CC3CN(C)CC3C2)sc1C.
What is the InChIKey of 4,5-dimethyl-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole?
The InChIKey is NXVGYDWNGRLMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-8-9(2)16-12(13-8)15-6-10-4-14(3)5-11(10)7-15/h10-11H,4-7H2,1-3H3.
What are the key properties of 4,5-dimethyl-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole?
4,5-dimethyl-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole has a molecular weight of 237.37 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole is sourced from PubChem (CID 121185466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).