[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(thiadiazol-4-yl)methanone

C10H14N4O3S2 — CID 131685811

IUPAC[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(thiadiazol-4-yl)methanone
SMILESCS(=O)(=O)N1CC[C@@H]2CN(C(=O)c3csnn3)C[C@@H]21
InChIInChI=1S/C10H14N4O3S2/c1-19(16,17)14-3-2-7-4-13(5-9(7)14)10(15)8-6-18-12-11-8/h6-7,9H,2-5H2,1H3/t7-,9+/m1/s1
InChIKeyQEHZVEBHTJYCEY-APPZFPTMSA-N
MW302.38 g/mol
LogP-0.36
Rot. Bonds2

About [(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(thiadiazol-4-yl)methanone

[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(thiadiazol-4-yl)methanone (PubChem CID 131685811) has the molecular formula C10H14N4O3S2 and a molecular weight of 302.38 g/mol. Its IUPAC name is [(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(thiadiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(thiadiazol-4-yl)methanone
PubChem CID131685811
Molecular FormulaC10H14N4O3S2
Molecular Weight302.38 g/mol
Exact Mass302.05
IUPAC Name[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(thiadiazol-4-yl)methanone
SMILESCS(=O)(=O)N1CC[C@@H]2CN(C(=O)c3csnn3)C[C@@H]21
InChIInChI=1S/C10H14N4O3S2/c1-19(16,17)14-3-2-7-4-13(5-9(7)14)10(15)8-6-18-12-11-8/h6-7,9H,2-5H2,1H3/t7-,9+/m1/s1
InChIKeyQEHZVEBHTJYCEY-APPZFPTMSA-N
XLogP-0.36
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(thiadiazol-4-yl)methanone with MolForge

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Related Compounds

[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(1H-pyrrol-3-yl)methanone
CID 131688736
[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(thiadiazol-4-yl)methanone
CID 131686042
[(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
(4-chloropiperidin-1-yl)-(thiadiazol-4-yl)methanone
CID 65216412
[(2R,3aS,7aS)-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-(thiadiazol-4-yl)methanone
CID 131683997
[3-(1-aminoethyl)piperidin-1-yl]-(thiadiazol-4-yl)methanone
CID 65216121
1-(thiadiazole-4-carbonyl)piperidine-3,4-dicarboxylic acid
CID 112567973
[(5aS,9aR)-1-methylsulfonyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]-(1-methylimidazol-4-yl)methanone
CID 110143101
N-(1-methylsulfonylpiperidin-3-yl)thiadiazole-4-carboxamide
CID 47403736
[(5S)-1-methylsulfonyl-1,9-diazaspiro[4.5]decan-9-yl]-(thiadiazol-4-yl)methanone
CID 97482260
(3aR,7aR)-5-(pyridin-4-ylmethyl)-2-(thiadiazole-4-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 97403095
(4-propan-2-ylpiperazin-1-yl)-(thiadiazol-4-yl)methanone
CID 166703611

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(thiadiazol-4-yl)methanone?
The IUPAC name of [(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(thiadiazol-4-yl)methanone (CID 131685811) is [(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(thiadiazol-4-yl)methanone.
What is the SMILES notation for [(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(thiadiazol-4-yl)methanone?
The canonical SMILES for [(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(thiadiazol-4-yl)methanone is CS(=O)(=O)N1CC[C@@H]2CN(C(=O)c3csnn3)C[C@@H]21.
What is the InChIKey of [(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(thiadiazol-4-yl)methanone?
The InChIKey is QEHZVEBHTJYCEY-APPZFPTMSA-N. The full InChI is InChI=1S/C10H14N4O3S2/c1-19(16,17)14-3-2-7-4-13(5-9(7)14)10(15)8-6-18-12-11-8/h6-7,9H,2-5H2,1H3/t7-,9+/m1/s1.
What are the key properties of [(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(thiadiazol-4-yl)methanone?
[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(thiadiazol-4-yl)methanone has a molecular weight of 302.38 g/mol, XLogP of -0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(thiadiazol-4-yl)methanone is sourced from PubChem (CID 131685811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).