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

C16H23N5S — CID 97452917

IUPAC4-[[(3aR,6aS)-5-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1,3-thiazole
SMILESCc1nc(CN2C[C@@H]3CN(Cc4nccn4C)C[C@@H]3C2)cs1
InChIInChI=1S/C16H23N5S/c1-12-18-15(11-22-12)9-20-5-13-7-21(8-14(13)6-20)10-16-17-3-4-19(16)2/h3-4,11,13-14H,5-10H2,1-2H3/t13-,14+
InChIKeyVFIODDYZTYNYTI-OKILXGFUSA-N
MW317.46 g/mol
LogP1.75
Rot. Bonds4

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

4-[[(3aR,6aS)-5-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1,3-thiazole (PubChem CID 97452917) has the molecular formula C16H23N5S and a molecular weight of 317.46 g/mol. Its IUPAC name is 4-[[(3aR,6aS)-5-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[(3aR,6aS)-5-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1,3-thiazole
PubChem CID97452917
Molecular FormulaC16H23N5S
Molecular Weight317.46 g/mol
Exact Mass317.17
IUPAC Name4-[[(3aR,6aS)-5-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1,3-thiazole
SMILESCc1nc(CN2C[C@@H]3CN(Cc4nccn4C)C[C@@H]3C2)cs1
InChIInChI=1S/C16H23N5S/c1-12-18-15(11-22-12)9-20-5-13-7-21(8-14(13)6-20)10-16-17-3-4-19(16)2/h3-4,11,13-14H,5-10H2,1-2H3/t13-,14+
InChIKeyVFIODDYZTYNYTI-OKILXGFUSA-N
XLogP1.75
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,6aS)-5-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[[(3aR,6aS)-5-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1,3-thiazole (CID 97452917) is 4-[[(3aR,6aS)-5-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[[(3aR,6aS)-5-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[[(3aR,6aS)-5-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1,3-thiazole is Cc1nc(CN2C[C@@H]3CN(Cc4nccn4C)C[C@@H]3C2)cs1.
What is the InChIKey of 4-[[(3aR,6aS)-5-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1,3-thiazole?
The InChIKey is VFIODDYZTYNYTI-OKILXGFUSA-N. The full InChI is InChI=1S/C16H23N5S/c1-12-18-15(11-22-12)9-20-5-13-7-21(8-14(13)6-20)10-16-17-3-4-19(16)2/h3-4,11,13-14H,5-10H2,1-2H3/t13-,14+.
What are the key properties of 4-[[(3aR,6aS)-5-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1,3-thiazole?
4-[[(3aR,6aS)-5-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1,3-thiazole has a molecular weight of 317.46 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,6aS)-5-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 97452917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).