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

C15H19N5S — CID 97453020

IUPAC2-[[(3aR,6aS)-5-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole
SMILESCc1cnc(N2C[C@H]3CN(Cc4nccs4)C[C@H]3C2)nc1
InChIInChI=1S/C15H19N5S/c1-11-4-17-15(18-5-11)20-8-12-6-19(7-13(12)9-20)10-14-16-2-3-21-14/h2-5,12-13H,6-10H2,1H3/t12-,13+
InChIKeyIJJBHIHMLFSLJX-BETUJISGSA-N
MW301.42 g/mol
LogP1.81
Rot. Bonds3

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

2-[[(3aR,6aS)-5-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole (PubChem CID 97453020) has the molecular formula C15H19N5S and a molecular weight of 301.42 g/mol. Its IUPAC name is 2-[[(3aR,6aS)-5-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[(3aR,6aS)-5-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole
PubChem CID97453020
Molecular FormulaC15H19N5S
Molecular Weight301.42 g/mol
Exact Mass301.14
IUPAC Name2-[[(3aR,6aS)-5-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole
SMILESCc1cnc(N2C[C@H]3CN(Cc4nccs4)C[C@H]3C2)nc1
InChIInChI=1S/C15H19N5S/c1-11-4-17-15(18-5-11)20-8-12-6-19(7-13(12)9-20)10-14-16-2-3-21-14/h2-5,12-13H,6-10H2,1H3/t12-,13+
InChIKeyIJJBHIHMLFSLJX-BETUJISGSA-N
XLogP1.81
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,6aS)-5-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[[(3aR,6aS)-5-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole (CID 97453020) is 2-[[(3aR,6aS)-5-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[(3aR,6aS)-5-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[(3aR,6aS)-5-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole is Cc1cnc(N2C[C@H]3CN(Cc4nccs4)C[C@H]3C2)nc1.
What is the InChIKey of 2-[[(3aR,6aS)-5-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole?
The InChIKey is IJJBHIHMLFSLJX-BETUJISGSA-N. The full InChI is InChI=1S/C15H19N5S/c1-11-4-17-15(18-5-11)20-8-12-6-19(7-13(12)9-20)10-14-16-2-3-21-14/h2-5,12-13H,6-10H2,1H3/t12-,13+.
What are the key properties of 2-[[(3aR,6aS)-5-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole?
2-[[(3aR,6aS)-5-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole has a molecular weight of 301.42 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,6aS)-5-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 97453020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).