[(3aS,7aS)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(thiadiazol-4-yl)methanone

C15H16N6O2S — CID 131689115

IUPAC[(3aS,7aS)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(thiadiazol-4-yl)methanone
SMILESO=C(c1cnccn1)N1CC[C@@H]2CN(C(=O)c3csnn3)C[C@H]2C1
InChIInChI=1S/C15H16N6O2S/c22-14(12-5-16-2-3-17-12)20-4-1-10-6-21(8-11(10)7-20)15(23)13-9-24-19-18-13/h2-3,5,9-11H,1,4,6-8H2/t10-,11-/m1/s1
InChIKeyTYZAJGIJRQAHNX-GHMZBOCLSA-N
MW344.40 g/mol
LogP0.56
Rot. Bonds2

About [(3aS,7aS)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(thiadiazol-4-yl)methanone

[(3aS,7aS)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(thiadiazol-4-yl)methanone (PubChem CID 131689115) has the molecular formula C15H16N6O2S and a molecular weight of 344.40 g/mol. Its IUPAC name is [(3aS,7aS)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(thiadiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3aS,7aS)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(thiadiazol-4-yl)methanone
PubChem CID131689115
Molecular FormulaC15H16N6O2S
Molecular Weight344.40 g/mol
Exact Mass344.11
IUPAC Name[(3aS,7aS)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(thiadiazol-4-yl)methanone
SMILESO=C(c1cnccn1)N1CC[C@@H]2CN(C(=O)c3csnn3)C[C@H]2C1
InChIInChI=1S/C15H16N6O2S/c22-14(12-5-16-2-3-17-12)20-4-1-10-6-21(8-11(10)7-20)15(23)13-9-24-19-18-13/h2-3,5,9-11H,1,4,6-8H2/t10-,11-/m1/s1
InChIKeyTYZAJGIJRQAHNX-GHMZBOCLSA-N
XLogP0.56
TPSA92.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3aS,7aS)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(thiadiazol-4-yl)methanone with MolForge

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Related Compounds

[(3aS,7aS)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(3-methylcyclobutyl)methanone
CID 131689109
[(3aS,7aS)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-pyrazin-2-ylmethanone
CID 124794019
[(3aS,7aR)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone
CID 124916102
[(3aR,7aS)-2-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone
CID 97377247
[(3aR,6aS)-2-(cyclopropylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone
CID 97377072
[(3aS,7aR)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone
CID 124816905
(3-aminopyrrolidin-1-yl)-pyrazin-2-ylmethanone;hydrochloride
CID 71644274
[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 129492855
(4-chloropiperidin-1-yl)-(thiadiazol-4-yl)methanone
CID 65216412
[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(thiadiazol-4-yl)methanone
CID 131685811
[(3aR,6aS)-2-(cyclopentylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone
CID 97457905
[4-[(2R)-1-(5-methylpyrazine-2-carbonyl)piperidin-2-yl]piperidin-1-yl]-(thiadiazol-4-yl)methanone
CID 92632709

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(thiadiazol-4-yl)methanone?
The IUPAC name of [(3aS,7aS)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(thiadiazol-4-yl)methanone (CID 131689115) is [(3aS,7aS)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(thiadiazol-4-yl)methanone.
What is the SMILES notation for [(3aS,7aS)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(thiadiazol-4-yl)methanone?
The canonical SMILES for [(3aS,7aS)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(thiadiazol-4-yl)methanone is O=C(c1cnccn1)N1CC[C@@H]2CN(C(=O)c3csnn3)C[C@H]2C1.
What is the InChIKey of [(3aS,7aS)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(thiadiazol-4-yl)methanone?
The InChIKey is TYZAJGIJRQAHNX-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H16N6O2S/c22-14(12-5-16-2-3-17-12)20-4-1-10-6-21(8-11(10)7-20)15(23)13-9-24-19-18-13/h2-3,5,9-11H,1,4,6-8H2/t10-,11-/m1/s1.
What are the key properties of [(3aS,7aS)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(thiadiazol-4-yl)methanone?
[(3aS,7aS)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(thiadiazol-4-yl)methanone has a molecular weight of 344.40 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(thiadiazol-4-yl)methanone is sourced from PubChem (CID 131689115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).