[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone

C18H21N3OS — CID 133114808

IUPAC[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
SMILESCN1CC[C@@H]2CN(C(=O)c3csc(Cc4ccccc4)n3)C[C@@H]21
InChIInChI=1S/C18H21N3OS/c1-20-8-7-14-10-21(11-16(14)20)18(22)15-12-23-17(19-15)9-13-5-3-2-4-6-13/h2-6,12,14,16H,7-11H2,1H3/t14-,16+/m1/s1
InChIKeyKVLQQYQUVJCJPT-ZBFHGGJFSA-N
MW327.45 g/mol
LogP2.51
Rot. Bonds3

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

[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone (PubChem CID 133114808) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is [(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
PubChem CID133114808
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
SMILESCN1CC[C@@H]2CN(C(=O)c3csc(Cc4ccccc4)n3)C[C@@H]21
InChIInChI=1S/C18H21N3OS/c1-20-8-7-14-10-21(11-16(14)20)18(22)15-12-23-17(19-15)9-13-5-3-2-4-6-13/h2-6,12,14,16H,7-11H2,1H3/t14-,16+/m1/s1
InChIKeyKVLQQYQUVJCJPT-ZBFHGGJFSA-N
XLogP2.51
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone (CID 133114808) is [(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone is CN1CC[C@@H]2CN(C(=O)c3csc(Cc4ccccc4)n3)C[C@@H]21.
What is the InChIKey of [(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone?
The InChIKey is KVLQQYQUVJCJPT-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-20-8-7-14-10-21(11-16(14)20)18(22)15-12-23-17(19-15)9-13-5-3-2-4-6-13/h2-6,12,14,16H,7-11H2,1H3/t14-,16+/m1/s1.
What are the key properties of [(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone?
[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone has a molecular weight of 327.45 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 133114808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).