2-[(3aS,6aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide

C15H22N4O2S — CID 97402478

IUPAC2-[(3aS,6aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide
SMILESCc1nc(CN2CC[C@H]3[C@@H]2CC(=O)N3CC(=O)N(C)C)cs1
InChIInChI=1S/C15H22N4O2S/c1-10-16-11(9-22-10)7-18-5-4-12-13(18)6-14(20)19(12)8-15(21)17(2)3/h9,12-13H,4-8H2,1-3H3/t12-,13-/m0/s1
InChIKeyGGSHRTDJOZTWFY-STQMWFEESA-N
MW322.43 g/mol
LogP0.71
Rot. Bonds4

About 2-[(3aS,6aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide

2-[(3aS,6aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide (PubChem CID 97402478) has the molecular formula C15H22N4O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is 2-[(3aS,6aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(3aS,6aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide
PubChem CID97402478
Molecular FormulaC15H22N4O2S
Molecular Weight322.43 g/mol
Exact Mass322.15
IUPAC Name2-[(3aS,6aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide
SMILESCc1nc(CN2CC[C@H]3[C@@H]2CC(=O)N3CC(=O)N(C)C)cs1
InChIInChI=1S/C15H22N4O2S/c1-10-16-11(9-22-10)7-18-5-4-12-13(18)6-14(20)19(12)8-15(21)17(2)3/h9,12-13H,4-8H2,1-3H3/t12-,13-/m0/s1
InChIKeyGGSHRTDJOZTWFY-STQMWFEESA-N
XLogP0.71
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(3aS,6aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide (CID 97402478) is 2-[(3aS,6aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(3aS,6aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(3aS,6aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide is Cc1nc(CN2CC[C@H]3[C@@H]2CC(=O)N3CC(=O)N(C)C)cs1.
What is the InChIKey of 2-[(3aS,6aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide?
The InChIKey is GGSHRTDJOZTWFY-STQMWFEESA-N. The full InChI is InChI=1S/C15H22N4O2S/c1-10-16-11(9-22-10)7-18-5-4-12-13(18)6-14(20)19(12)8-15(21)17(2)3/h9,12-13H,4-8H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of 2-[(3aS,6aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide?
2-[(3aS,6aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide has a molecular weight of 322.43 g/mol, XLogP of 0.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 97402478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).