2-[(3aS,6aR)-1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole

C15H20N4OS — CID 97459423

IUPAC2-[(3aS,6aR)-1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole
SMILESCCc1ccc(CN2CC[C@H]3[C@H]2CCN3c2nncs2)o1
InChIInChI=1S/C15H20N4OS/c1-2-11-3-4-12(20-11)9-18-7-5-14-13(18)6-8-19(14)15-17-16-10-21-15/h3-4,10,13-14H,2,5-9H2,1H3/t13-,14+/m1/s1
InChIKeyUMAKWFHZYFYBOE-KGLIPLIRSA-N
MW304.42 g/mol
LogP2.55
Rot. Bonds4

About 2-[(3aS,6aR)-1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole

2-[(3aS,6aR)-1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole (PubChem CID 97459423) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-[(3aS,6aR)-1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(3aS,6aR)-1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole
PubChem CID97459423
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name2-[(3aS,6aR)-1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole
SMILESCCc1ccc(CN2CC[C@H]3[C@H]2CCN3c2nncs2)o1
InChIInChI=1S/C15H20N4OS/c1-2-11-3-4-12(20-11)9-18-7-5-14-13(18)6-8-19(14)15-17-16-10-21-15/h3-4,10,13-14H,2,5-9H2,1H3/t13-,14+/m1/s1
InChIKeyUMAKWFHZYFYBOE-KGLIPLIRSA-N
XLogP2.55
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(3aS,6aR)-1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole with MolForge

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Related Compounds

2-[(3aS,6aR)-1-[(5-methylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole
CID 97378606
2-[(3aR,6aR)-1-[(5-methylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole
CID 125196451
2-[(3aS,6aR)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)
CID 155860461
2-[(3aS,6aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)
CID 127023744
2-[(3aS,6aR)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid
CID 171693190
(3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124814237
[(3aR,6aS)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-pyridin-4-ylmethanone
CID 97378610
1-[(3aS,6aR)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-cyclopentylethanone
CID 124795871
(3aR,7aR)-1-[(5-ethylfuran-2-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124913998
[(3aR,6aS)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 171673207
1-(5-ethylfuran-2-carbonyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 60523042
1-[(5-ethylfuran-2-yl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 134690460

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-[(3aS,6aR)-1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole (CID 97459423) is 2-[(3aS,6aR)-1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(3aS,6aR)-1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[(3aS,6aR)-1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole is CCc1ccc(CN2CC[C@H]3[C@H]2CCN3c2nncs2)o1.
What is the InChIKey of 2-[(3aS,6aR)-1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole?
The InChIKey is UMAKWFHZYFYBOE-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-2-11-3-4-12(20-11)9-18-7-5-14-13(18)6-8-19(14)15-17-16-10-21-15/h3-4,10,13-14H,2,5-9H2,1H3/t13-,14+/m1/s1.
What are the key properties of 2-[(3aS,6aR)-1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole?
2-[(3aS,6aR)-1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole has a molecular weight of 304.42 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 97459423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).