2-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole

C11H17N3O2S2 — CID 97459042

IUPAC2-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole
SMILESCS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2Cc1nccs1
InChIInChI=1S/C11H17N3O2S2/c1-18(15,16)14-6-3-9-10(14)2-5-13(9)8-11-12-4-7-17-11/h4,7,9-10H,2-3,5-6,8H2,1H3/t9-,10+/m1/s1
InChIKeyHDEITFRZELNCKZ-ZJUUUORDSA-N
MW287.41 g/mol
LogP0.75
Rot. Bonds3

About 2-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole

2-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole (PubChem CID 97459042) has the molecular formula C11H17N3O2S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole
PubChem CID97459042
Molecular FormulaC11H17N3O2S2
Molecular Weight287.41 g/mol
Exact Mass287.08
IUPAC Name2-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole
SMILESCS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2Cc1nccs1
InChIInChI=1S/C11H17N3O2S2/c1-18(15,16)14-6-3-9-10(14)2-5-13(9)8-11-12-4-7-17-11/h4,7,9-10H,2-3,5-6,8H2,1H3/t9-,10+/m1/s1
InChIKeyHDEITFRZELNCKZ-ZJUUUORDSA-N
XLogP0.75
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole with MolForge

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Related Compounds

2-[[(3aS,6aR)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155838989
2-[(3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide;tris(2,2,2-trifluoroacetic acid)
CID 155840586
2-[(3aR,6aR)-5-oxo-1-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide
CID 124810251
(3aR,6S,6aR,9aS,9bS)-6-ethyl-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one
CID 72715890
N-[(2S,3R)-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]methanesulfonamide
CID 97384361
(3aS,6aR)-4-methylsulfonyl-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171672483
(3aR,7aR)-4-(pyridin-3-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124792433
2-[(2-piperidin-4-ylpiperidin-1-yl)methyl]-1,3-thiazole
CID 175660162
[(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone
CID 97380196
[(3aS,5S,7aS)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone
CID 124787834
2-[[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole
CID 97420776
(3aR,7aR)-4-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155861682

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole (CID 97459042) is 2-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole is CS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2Cc1nccs1.
What is the InChIKey of 2-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole?
The InChIKey is HDEITFRZELNCKZ-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H17N3O2S2/c1-18(15,16)14-6-3-9-10(14)2-5-13(9)8-11-12-4-7-17-11/h4,7,9-10H,2-3,5-6,8H2,1H3/t9-,10+/m1/s1.
What are the key properties of 2-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole?
2-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole has a molecular weight of 287.41 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 97459042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).