(2S,3aS,6aS)-N-methyl-5-(5-methyl-1,2-oxazole-3-carbonyl)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide

C14H20N4O5S — CID 124893459

IUPAC(2S,3aS,6aS)-N-methyl-5-(5-methyl-1,2-oxazole-3-carbonyl)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3cc(C)on3)C[C@H]2N1S(C)(=O)=O
InChIInChI=1S/C14H20N4O5S/c1-8-4-10(16-23-8)14(20)17-6-9-5-11(13(19)15-2)18(12(9)7-17)24(3,21)22/h4,9,11-12H,5-7H2,1-3H3,(H,15,19)/t9-,11-,12+/m0/s1
InChIKeyJEYSEYDQKRSTKJ-ZMLRMANQSA-N
MW356.40 g/mol
LogP-0.80
Rot. Bonds3

About (2S,3aS,6aS)-N-methyl-5-(5-methyl-1,2-oxazole-3-carbonyl)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide

(2S,3aS,6aS)-N-methyl-5-(5-methyl-1,2-oxazole-3-carbonyl)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (PubChem CID 124893459) has the molecular formula C14H20N4O5S and a molecular weight of 356.40 g/mol. Its IUPAC name is (2S,3aS,6aS)-N-methyl-5-(5-methyl-1,2-oxazole-3-carbonyl)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,6aS)-N-methyl-5-(5-methyl-1,2-oxazole-3-carbonyl)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
PubChem CID124893459
Molecular FormulaC14H20N4O5S
Molecular Weight356.40 g/mol
Exact Mass356.12
IUPAC Name(2S,3aS,6aS)-N-methyl-5-(5-methyl-1,2-oxazole-3-carbonyl)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3cc(C)on3)C[C@H]2N1S(C)(=O)=O
InChIInChI=1S/C14H20N4O5S/c1-8-4-10(16-23-8)14(20)17-6-9-5-11(13(19)15-2)18(12(9)7-17)24(3,21)22/h4,9,11-12H,5-7H2,1-3H3,(H,15,19)/t9-,11-,12+/m0/s1
InChIKeyJEYSEYDQKRSTKJ-ZMLRMANQSA-N
XLogP-0.80
TPSA112.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(5-methyl-1,2-oxazole-3-carbonyl)azetidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 90511562
(3,5-dimethylpiperidin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51072597
(2S,3aS,6aS)-N-methyl-1-methylsulfonyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 124805279
(2R,3aR,6aR)-N,1-dimethyl-5-(5-methylpyrazine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97362554
(2R,3aS,6aS)-5-(2,5-dimethylfuran-3-carbonyl)-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97386942
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 129366335
(2R,3aR,6aR)-N-methyl-5-[(5-methylfuran-2-yl)methyl]-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155861363
(2S,3aS,6aS)-N,1-dimethyl-5-(5-methylfuran-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97377310
(3aR,7aS)-5-methyl-2-(5-methyl-1,2-oxazole-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 138380797
(2R,3aR,6aR)-1-acetyl-5-(3,5-dimethylbenzoyl)-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97458109
(4-chloropiperidin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 66155616
(4-bromopiperidin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 80662471

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-N-methyl-5-(5-methyl-1,2-oxazole-3-carbonyl)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The IUPAC name of (2S,3aS,6aS)-N-methyl-5-(5-methyl-1,2-oxazole-3-carbonyl)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (CID 124893459) is (2S,3aS,6aS)-N-methyl-5-(5-methyl-1,2-oxazole-3-carbonyl)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.
What is the SMILES notation for (2S,3aS,6aS)-N-methyl-5-(5-methyl-1,2-oxazole-3-carbonyl)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The canonical SMILES for (2S,3aS,6aS)-N-methyl-5-(5-methyl-1,2-oxazole-3-carbonyl)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is CNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3cc(C)on3)C[C@H]2N1S(C)(=O)=O.
What is the InChIKey of (2S,3aS,6aS)-N-methyl-5-(5-methyl-1,2-oxazole-3-carbonyl)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The InChIKey is JEYSEYDQKRSTKJ-ZMLRMANQSA-N. The full InChI is InChI=1S/C14H20N4O5S/c1-8-4-10(16-23-8)14(20)17-6-9-5-11(13(19)15-2)18(12(9)7-17)24(3,21)22/h4,9,11-12H,5-7H2,1-3H3,(H,15,19)/t9-,11-,12+/m0/s1.
What are the key properties of (2S,3aS,6aS)-N-methyl-5-(5-methyl-1,2-oxazole-3-carbonyl)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
(2S,3aS,6aS)-N-methyl-5-(5-methyl-1,2-oxazole-3-carbonyl)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide has a molecular weight of 356.40 g/mol, XLogP of -0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aS)-N-methyl-5-(5-methyl-1,2-oxazole-3-carbonyl)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is sourced from PubChem (CID 124893459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).