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

C16H19N3S — CID 57467078

IUPAC5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole
SMILESCN1CC2CN(c3cnc(-c4ccccc4)s3)CC2C1
InChIInChI=1S/C16H19N3S/c1-18-8-13-10-19(11-14(13)9-18)15-7-17-16(20-15)12-5-3-2-4-6-12/h2-7,13-14H,8-11H2,1H3
InChIKeyJYCIXQUFFHBTTE-UHFFFAOYSA-N
MW285.42 g/mol
LogP2.81
Rot. Bonds2

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

5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole (PubChem CID 57467078) has the molecular formula C16H19N3S and a molecular weight of 285.42 g/mol. Its IUPAC name is 5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Name5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole
PubChem CID57467078
Molecular FormulaC16H19N3S
Molecular Weight285.42 g/mol
Exact Mass285.13
IUPAC Name5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole
SMILESCN1CC2CN(c3cnc(-c4ccccc4)s3)CC2C1
InChIInChI=1S/C16H19N3S/c1-18-8-13-10-19(11-14(13)9-18)15-7-17-16(20-15)12-5-3-2-4-6-12/h2-7,13-14H,8-11H2,1H3
InChIKeyJYCIXQUFFHBTTE-UHFFFAOYSA-N
XLogP2.81
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole?
The IUPAC name of 5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole (CID 57467078) is 5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole.
What is the SMILES notation for 5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole?
The canonical SMILES for 5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole is CN1CC2CN(c3cnc(-c4ccccc4)s3)CC2C1.
What is the InChIKey of 5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole?
The InChIKey is JYCIXQUFFHBTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S/c1-18-8-13-10-19(11-14(13)9-18)15-7-17-16(20-15)12-5-3-2-4-6-12/h2-7,13-14H,8-11H2,1H3.
What are the key properties of 5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole?
5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole has a molecular weight of 285.42 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole is sourced from PubChem (CID 57467078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).