[(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

C14H15N5OS — CID 97378610

IUPAC[(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
SMILESO=C(c1ccncc1)N1CC[C@H]2[C@H]1CCN2c1nncs1
InChIInChI=1S/C14H15N5OS/c20-13(10-1-5-15-6-2-10)18-7-3-12-11(18)4-8-19(12)14-17-16-9-21-14/h1-2,5-6,9,11-12H,3-4,7-8H2/t11-,12+/m1/s1
InChIKeyMCQPLXNYJKTKRT-NEPJUHHUSA-N
MW301.38 g/mol
LogP1.43
Rot. Bonds2

About [(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

[(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 (PubChem CID 97378610) has the molecular formula C14H15N5OS and a molecular weight of 301.38 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID97378610
Molecular FormulaC14H15N5OS
Molecular Weight301.38 g/mol
Exact Mass301.10
IUPAC Name[(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
SMILESO=C(c1ccncc1)N1CC[C@H]2[C@H]1CCN2c1nncs1
InChIInChI=1S/C14H15N5OS/c20-13(10-1-5-15-6-2-10)18-7-3-12-11(18)4-8-19(12)14-17-16-9-21-14/h1-2,5-6,9,11-12H,3-4,7-8H2/t11-,12+/m1/s1
InChIKeyMCQPLXNYJKTKRT-NEPJUHHUSA-N
XLogP1.43
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

[(3aS,6aR)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1H-pyrrol-2-yl)methanone
CID 133136346
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,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-[(3aR,6aS)-1-(1,3,4-thiadiazol-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-cyclopentylethanone;2,2,2-trifluoroacetic acid
CID 127023074
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl(pyridin-4-yl)methanone
CID 42892856
2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl(pyridin-4-yl)methanone
CID 68603942
2-[(3aR,6aS)-1-(5-fluoropyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole
CID 97386551
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
[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 79546610
2-methyl-1-(pyridine-4-carbonyl)piperidine-4-carboxylic acid
CID 106742262
2-[(3aS,6aR)-1-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole
CID 131642313
[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-pyridin-4-ylmethanone
CID 56967447

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(c1ccncc1)N1CC[C@H]2[C@H]1CCN2c1nncs1.
What is the InChIKey of [(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?
The InChIKey is MCQPLXNYJKTKRT-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H15N5OS/c20-13(10-1-5-15-6-2-10)18-7-3-12-11(18)4-8-19(12)14-17-16-9-21-14/h1-2,5-6,9,11-12H,3-4,7-8H2/t11-,12+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 301.38 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 97378610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).