1-[(3aR,4R,6aS)-4-phenyl-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone

C23H26N4O2S — CID 171908743

IUPAC1-[(3aR,4R,6aS)-4-phenyl-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
SMILESCc1noc(C)c1CC(=O)N1C[C@@H]2CN(Cc3nccs3)C[C@@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C23H26N4O2S/c1-15-19(16(2)29-25-15)10-22(28)27-12-18-11-26(14-21-24-8-9-30-21)13-20(18)23(27)17-6-4-3-5-7-17/h3-9,18,20,23H,10-14H2,1-2H3/t18-,20-,23-/m0/s1
InChIKeyIRYDZTLCOCQQDS-LEDOBFOHSA-N
MW422.55 g/mol
LogP3.62
Rot. Bonds5

About 1-[(3aR,4R,6aS)-4-phenyl-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone

1-[(3aR,4R,6aS)-4-phenyl-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone (PubChem CID 171908743) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 1-[(3aR,4R,6aS)-4-phenyl-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[(3aR,4R,6aS)-4-phenyl-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
PubChem CID171908743
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name1-[(3aR,4R,6aS)-4-phenyl-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
SMILESCc1noc(C)c1CC(=O)N1C[C@@H]2CN(Cc3nccs3)C[C@@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C23H26N4O2S/c1-15-19(16(2)29-25-15)10-22(28)27-12-18-11-26(14-21-24-8-9-30-21)13-20(18)23(27)17-6-4-3-5-7-17/h3-9,18,20,23H,10-14H2,1-2H3/t18-,20-,23-/m0/s1
InChIKeyIRYDZTLCOCQQDS-LEDOBFOHSA-N
XLogP3.62
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(3aR,4R,6aS)-4-phenyl-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone with MolForge

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Related Compounds

2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6S)-3-methyl-6-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone
CID 124965111
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-phenylazepan-1-yl]ethanone
CID 97313180
1-[(2S,6R)-2-cyclopropyl-6-phenylmorpholin-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 134706455
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 124606468
4-benzyl-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-N-methylpiperazine-2-carboxamide
CID 175657840
1-[(3S)-4-acetyl-3-phenylpiperazin-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 125004464
1-[(3aR,4S,6aS)-2-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methylbutan-1-one
CID 171907522
3,5-dimethyl-4-[[2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
CID 171688693
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone
CID 128972537
4-[[(3aS,6aR)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 97452960
1-[(3aR,4S,6aS)-4-phenyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one;formic acid
CID 172897123
[(3aR,4S,6aS)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-ethyl-1,2-oxazol-3-yl)methanone
CID 171907423

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6aS)-4-phenyl-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone?
The IUPAC name of 1-[(3aR,4R,6aS)-4-phenyl-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone (CID 171908743) is 1-[(3aR,4R,6aS)-4-phenyl-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone.
What is the SMILES notation for 1-[(3aR,4R,6aS)-4-phenyl-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone?
The canonical SMILES for 1-[(3aR,4R,6aS)-4-phenyl-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone is Cc1noc(C)c1CC(=O)N1C[C@@H]2CN(Cc3nccs3)C[C@@H]2[C@@H]1c1ccccc1.
What is the InChIKey of 1-[(3aR,4R,6aS)-4-phenyl-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone?
The InChIKey is IRYDZTLCOCQQDS-LEDOBFOHSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-15-19(16(2)29-25-15)10-22(28)27-12-18-11-26(14-21-24-8-9-30-21)13-20(18)23(27)17-6-4-3-5-7-17/h3-9,18,20,23H,10-14H2,1-2H3/t18-,20-,23-/m0/s1.
What are the key properties of 1-[(3aR,4R,6aS)-4-phenyl-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone?
1-[(3aR,4R,6aS)-4-phenyl-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone has a molecular weight of 422.55 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6aS)-4-phenyl-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone is sourced from PubChem (CID 171908743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).