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

C14H17N5S — CID 97422880

IUPAC2-[[(3aS,6aR)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole
SMILESc1cnc(N2C[C@H]3CN(Cc4nccs4)C[C@H]3C2)nc1
InChIInChI=1S/C14H17N5S/c1-2-16-14(17-3-1)19-8-11-6-18(7-12(11)9-19)10-13-15-4-5-20-13/h1-5,11-12H,6-10H2/t11-,12+
InChIKeyLXWQKQJTXNFQOM-TXEJJXNPSA-N
MW287.39 g/mol
LogP1.50
Rot. Bonds3

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

2-[[(3aS,6aR)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole (PubChem CID 97422880) has the molecular formula C14H17N5S and a molecular weight of 287.39 g/mol. Its IUPAC name is 2-[[(3aS,6aR)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[(3aS,6aR)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole
PubChem CID97422880
Molecular FormulaC14H17N5S
Molecular Weight287.39 g/mol
Exact Mass287.12
IUPAC Name2-[[(3aS,6aR)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole
SMILESc1cnc(N2C[C@H]3CN(Cc4nccs4)C[C@H]3C2)nc1
InChIInChI=1S/C14H17N5S/c1-2-16-14(17-3-1)19-8-11-6-18(7-12(11)9-19)10-13-15-4-5-20-13/h1-5,11-12H,6-10H2/t11-,12+
InChIKeyLXWQKQJTXNFQOM-TXEJJXNPSA-N
XLogP1.50
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,6aR)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[[(3aS,6aR)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole (CID 97422880) is 2-[[(3aS,6aR)-5-pyrimidin-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-[[(3aS,6aR)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[(3aS,6aR)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole is c1cnc(N2C[C@H]3CN(Cc4nccs4)C[C@H]3C2)nc1.
What is the InChIKey of 2-[[(3aS,6aR)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole?
The InChIKey is LXWQKQJTXNFQOM-TXEJJXNPSA-N. The full InChI is InChI=1S/C14H17N5S/c1-2-16-14(17-3-1)19-8-11-6-18(7-12(11)9-19)10-13-15-4-5-20-13/h1-5,11-12H,6-10H2/t11-,12+.
What are the key properties of 2-[[(3aS,6aR)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole?
2-[[(3aS,6aR)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole has a molecular weight of 287.39 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,6aR)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 97422880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).