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

C16H20IN3S — CID 140531409

IUPAC5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole;hydroiodide
SMILESCN1CC2CN(c3cnc(-c4ccccc4)s3)CC2C1.I
InChIInChI=1S/C16H19N3S.HI/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;1H
InChIKeyBRLBKCNFXDNJJH-UHFFFAOYSA-N
MW413.33 g/mol
LogP3.43
Rot. Bonds2

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

5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole;hydroiodide (PubChem CID 140531409) has the molecular formula C16H20IN3S and a molecular weight of 413.33 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;hydroiodide.

Molecular Properties

Compound Name5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole;hydroiodide
PubChem CID140531409
Molecular FormulaC16H20IN3S
Molecular Weight413.33 g/mol
Exact Mass413.04
IUPAC Name5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole;hydroiodide
SMILESCN1CC2CN(c3cnc(-c4ccccc4)s3)CC2C1.I
InChIInChI=1S/C16H19N3S.HI/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;1H
InChIKeyBRLBKCNFXDNJJH-UHFFFAOYSA-N
XLogP3.43
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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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;hydroiodide?
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;hydroiodide (CID 140531409) is 5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole;hydroiodide.
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;hydroiodide?
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;hydroiodide is CN1CC2CN(c3cnc(-c4ccccc4)s3)CC2C1.I.
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;hydroiodide?
The InChIKey is BRLBKCNFXDNJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S.HI/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;1H.
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;hydroiodide?
5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-phenyl-1,3-thiazole;hydroiodide has a molecular weight of 413.33 g/mol, XLogP of 3.43, 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;hydroiodide is sourced from PubChem (CID 140531409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).