(3aR,6aR)-5-(2-pyrrolidin-1-ylethyl)-2-(thiadiazole-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C15H21N5O2S — CID 131685342

IUPAC(3aR,6aR)-5-(2-pyrrolidin-1-ylethyl)-2-(thiadiazole-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESO=C(c1csnn1)N1C[C@H]2CN(CCN3CCCC3)C(=O)[C@H]2C1
InChIInChI=1S/C15H21N5O2S/c21-14-12-9-20(15(22)13-10-23-17-16-13)8-11(12)7-19(14)6-5-18-3-1-2-4-18/h10-12H,1-9H2/t11-,12+/m1/s1
InChIKeyUZKRULURXYPBES-NEPJUHHUSA-N
MW335.43 g/mol
LogP0.16
Rot. Bonds4

About (3aR,6aR)-5-(2-pyrrolidin-1-ylethyl)-2-(thiadiazole-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aR,6aR)-5-(2-pyrrolidin-1-ylethyl)-2-(thiadiazole-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 131685342) has the molecular formula C15H21N5O2S and a molecular weight of 335.43 g/mol. Its IUPAC name is (3aR,6aR)-5-(2-pyrrolidin-1-ylethyl)-2-(thiadiazole-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,6aR)-5-(2-pyrrolidin-1-ylethyl)-2-(thiadiazole-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID131685342
Molecular FormulaC15H21N5O2S
Molecular Weight335.43 g/mol
Exact Mass335.14
IUPAC Name(3aR,6aR)-5-(2-pyrrolidin-1-ylethyl)-2-(thiadiazole-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESO=C(c1csnn1)N1C[C@H]2CN(CCN3CCCC3)C(=O)[C@H]2C1
InChIInChI=1S/C15H21N5O2S/c21-14-12-9-20(15(22)13-10-23-17-16-13)8-11(12)7-19(14)6-5-18-3-1-2-4-18/h10-12H,1-9H2/t11-,12+/m1/s1
InChIKeyUZKRULURXYPBES-NEPJUHHUSA-N
XLogP0.16
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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-(2-hydroxyethyl)piperazin-1-yl]-(thiadiazol-4-yl)methanone
CID 61067356
(3aS,6aS)-N-benzyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide
CID 125243136
(4-chloropiperidin-1-yl)-(thiadiazol-4-yl)methanone
CID 65216412
(3aR,6aS)-5-(2-pyrrolidin-1-ylethyl)-2-[3-(1H-pyrrol-2-yl)propanoyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 131685257
[(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
[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(thiadiazol-4-yl)methanone
CID 131685811
ethyl (3S)-1-(thiadiazole-4-carbonyl)piperidine-3-carboxylate
CID 81345352
1-(thiadiazole-4-carbonyl)piperidine-3,4-dicarboxylic acid
CID 112567973
1,4-diazepan-1-yl(thiadiazol-4-yl)methanone
CID 65214276
[3-(1-aminoethyl)piperidin-1-yl]-(thiadiazol-4-yl)methanone
CID 65216121
N-(pyrrolidine-1-carbonyl)thiadiazole-4-carboxamide
CID 2739124

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(2-pyrrolidin-1-ylethyl)-2-(thiadiazole-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aR,6aR)-5-(2-pyrrolidin-1-ylethyl)-2-(thiadiazole-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 131685342) is (3aR,6aR)-5-(2-pyrrolidin-1-ylethyl)-2-(thiadiazole-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aR,6aR)-5-(2-pyrrolidin-1-ylethyl)-2-(thiadiazole-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aR,6aR)-5-(2-pyrrolidin-1-ylethyl)-2-(thiadiazole-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is O=C(c1csnn1)N1C[C@H]2CN(CCN3CCCC3)C(=O)[C@H]2C1.
What is the InChIKey of (3aR,6aR)-5-(2-pyrrolidin-1-ylethyl)-2-(thiadiazole-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is UZKRULURXYPBES-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H21N5O2S/c21-14-12-9-20(15(22)13-10-23-17-16-13)8-11(12)7-19(14)6-5-18-3-1-2-4-18/h10-12H,1-9H2/t11-,12+/m1/s1.
What are the key properties of (3aR,6aR)-5-(2-pyrrolidin-1-ylethyl)-2-(thiadiazole-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aR,6aR)-5-(2-pyrrolidin-1-ylethyl)-2-(thiadiazole-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 335.43 g/mol, XLogP of 0.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(2-pyrrolidin-1-ylethyl)-2-(thiadiazole-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 131685342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).