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

C17H22N4OS — CID 97452925

IUPAC[(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCc1nc(CN2C[C@@H]3CN(C(=O)c4cccn4C)C[C@@H]3C2)cs1
InChIInChI=1S/C17H22N4OS/c1-12-18-15(11-23-12)10-20-6-13-8-21(9-14(13)7-20)17(22)16-4-3-5-19(16)2/h3-5,11,13-14H,6-10H2,1-2H3/t13-,14+
InChIKeyFXYMNQBFUXCVSI-OKILXGFUSA-N
MW330.46 g/mol
LogP1.99
Rot. Bonds3

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

[(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 97452925) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is [(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone
PubChem CID97452925
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name[(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCc1nc(CN2C[C@@H]3CN(C(=O)c4cccn4C)C[C@@H]3C2)cs1
InChIInChI=1S/C17H22N4OS/c1-12-18-15(11-23-12)10-20-6-13-8-21(9-14(13)7-20)17(22)16-4-3-5-19(16)2/h3-5,11,13-14H,6-10H2,1-2H3/t13-,14+
InChIKeyFXYMNQBFUXCVSI-OKILXGFUSA-N
XLogP1.99
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrazol-5-yl)methanone
CID 131681695
(1-methylpyrrol-2-yl)-[7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155856719
(5-cyclopropyl-1,2-oxazol-3-yl)-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 131681838
[(3aR,8aS)-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 155877378
2-methyl-4-[[2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155845880
(3aR,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124805064
4-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-methyl-1,3-thiazole;hydrochloride
CID 120661028
1-[(3aR,8aS)-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-2-methylprop-2-en-1-one
CID 155877266
(3,4-dimethylphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 51308012
1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-ol
CID 60643680
[4-(furan-2-yl)phenyl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 90653085
[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 55683750

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of [(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone (CID 97452925) is [(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone is Cc1nc(CN2C[C@@H]3CN(C(=O)c4cccn4C)C[C@@H]3C2)cs1.
What is the InChIKey of [(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone?
The InChIKey is FXYMNQBFUXCVSI-OKILXGFUSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-12-18-15(11-23-12)10-20-6-13-8-21(9-14(13)7-20)17(22)16-4-3-5-19(16)2/h3-5,11,13-14H,6-10H2,1-2H3/t13-,14+.
What are the key properties of [(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone?
[(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 330.46 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 97452925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).