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

C12H19N3S — CID 66208283

IUPAC4,5-dimethyl-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole
SMILESCc1nc(N2CC3CNCC3C2C)sc1C
InChIInChI=1S/C12H19N3S/c1-7-9(3)16-12(14-7)15-6-10-4-13-5-11(10)8(15)2/h8,10-11,13H,4-6H2,1-3H3
InChIKeyJBYHDOATIUGASQ-UHFFFAOYSA-N
MW237.37 g/mol
LogP1.80
Rot. Bonds1

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

4,5-dimethyl-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole (PubChem CID 66208283) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 4,5-dimethyl-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole.

Molecular Properties

Compound Name4,5-dimethyl-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole
PubChem CID66208283
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name4,5-dimethyl-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole
SMILESCc1nc(N2CC3CNCC3C2C)sc1C
InChIInChI=1S/C12H19N3S/c1-7-9(3)16-12(14-7)15-6-10-4-13-5-11(10)8(15)2/h8,10-11,13H,4-6H2,1-3H3
InChIKeyJBYHDOATIUGASQ-UHFFFAOYSA-N
XLogP1.80
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole?
The IUPAC name of 4,5-dimethyl-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole (CID 66208283) is 4,5-dimethyl-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole.
What is the SMILES notation for 4,5-dimethyl-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole?
The canonical SMILES for 4,5-dimethyl-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole is Cc1nc(N2CC3CNCC3C2C)sc1C.
What is the InChIKey of 4,5-dimethyl-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole?
The InChIKey is JBYHDOATIUGASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-7-9(3)16-12(14-7)15-6-10-4-13-5-11(10)8(15)2/h8,10-11,13H,4-6H2,1-3H3.
What are the key properties of 4,5-dimethyl-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole?
4,5-dimethyl-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole has a molecular weight of 237.37 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-thiazole is sourced from PubChem (CID 66208283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).