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

C18H22N4OS — CID 97386135

IUPAC1-[(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone
SMILESCc1nc(CN2C[C@@H]3CN(C(=O)Cc4ccccn4)C[C@@H]3C2)cs1
InChIInChI=1S/C18H22N4OS/c1-13-20-17(12-24-13)11-21-7-14-9-22(10-15(14)8-21)18(23)6-16-4-2-3-5-19-16/h2-5,12,14-15H,6-11H2,1H3/t14-,15+
InChIKeyZMFZGBGWTGCABA-GASCZTMLSA-N
MW342.47 g/mol
LogP1.98
Rot. Bonds4

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

1-[(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone (PubChem CID 97386135) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 1-[(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone.

Molecular Properties

Compound Name1-[(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone
PubChem CID97386135
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name1-[(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone
SMILESCc1nc(CN2C[C@@H]3CN(C(=O)Cc4ccccn4)C[C@@H]3C2)cs1
InChIInChI=1S/C18H22N4OS/c1-13-20-17(12-24-13)11-21-7-14-9-22(10-15(14)8-21)18(23)6-16-4-2-3-5-19-16/h2-5,12,14-15H,6-11H2,1H3/t14-,15+
InChIKeyZMFZGBGWTGCABA-GASCZTMLSA-N
XLogP1.98
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone?
The IUPAC name of 1-[(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone (CID 97386135) is 1-[(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone.
What is the SMILES notation for 1-[(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone?
The canonical SMILES for 1-[(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone is Cc1nc(CN2C[C@@H]3CN(C(=O)Cc4ccccn4)C[C@@H]3C2)cs1.
What is the InChIKey of 1-[(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone?
The InChIKey is ZMFZGBGWTGCABA-GASCZTMLSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-13-20-17(12-24-13)11-21-7-14-9-22(10-15(14)8-21)18(23)6-16-4-2-3-5-19-16/h2-5,12,14-15H,6-11H2,1H3/t14-,15+.
What are the key properties of 1-[(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone?
1-[(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone has a molecular weight of 342.47 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridin-2-ylethanone is sourced from PubChem (CID 97386135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).