benzyl 6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate

C23H22FN3O2S — CID 67216853

IUPACbenzyl 6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(c2csc(-c3ccc(F)cc3)n2)C2NCCC21
InChIInChI=1S/C23H22FN3O2S/c24-17-8-6-16(7-9-17)22-26-19(14-30-22)18-12-27(20-10-11-25-21(18)20)23(28)29-13-15-4-2-1-3-5-15/h1-9,14,18,20-21,25H,10-13H2
InChIKeyQIHNMQYCETVCMX-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.42
Rot. Bonds4

About benzyl 6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate

benzyl 6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate (PubChem CID 67216853) has the molecular formula C23H22FN3O2S and a molecular weight of 423.51 g/mol. Its IUPAC name is benzyl 6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
PubChem CID67216853
Molecular FormulaC23H22FN3O2S
Molecular Weight423.51 g/mol
Exact Mass423.14
IUPAC Namebenzyl 6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(c2csc(-c3ccc(F)cc3)n2)C2NCCC21
InChIInChI=1S/C23H22FN3O2S/c24-17-8-6-16(7-9-17)22-26-19(14-30-22)18-12-27(20-10-11-25-21(18)20)23(28)29-13-15-4-2-1-3-5-15/h1-9,14,18,20-21,25H,10-13H2
InChIKeyQIHNMQYCETVCMX-UHFFFAOYSA-N
XLogP4.42
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate with MolForge

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Related Compounds

(S)-benzyl 1-(2-phenylthiazol-4-yl)-5-(sulfamoylamino)pentylcarbamate
CID 44572560
(S)-benzyl 1-(4-phenylthiazol-2-yl)-5-(sulfamoylamino)pentylcarbamate
CID 44572559
N-[(3-fluorophenyl)-[4-[3-(methoxymethyl)phenyl]-1,3-thiazol-2-yl]methyl]acetamide
CID 49786240
N-[(3,4-difluorophenyl)-[4-[3-(methoxymethyl)phenyl]-1,3-thiazol-2-yl]methyl]acetamide
CID 49790082
benzyl N-[(1S)-5-(sulfamoylamino)-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]pentyl]carbamate
CID 25217631
benzyl (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 53236261
benzyl (3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 53236496
Benzyl 1-[3,3-dimethyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67216819
Benzyl 1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67216820
benzyl 6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67216857
benzyl 6-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-2,5,6,6a-tetrahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67216859
benzyl (3aR,6S,6aR)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 68316816

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of benzyl 6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate (CID 67216853) is benzyl 6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for benzyl 6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for benzyl 6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate is O=C(OCc1ccccc1)N1CC(c2csc(-c3ccc(F)cc3)n2)C2NCCC21.
What is the InChIKey of benzyl 6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate?
The InChIKey is QIHNMQYCETVCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2S/c24-17-8-6-16(7-9-17)22-26-19(14-30-22)18-12-27(20-10-11-25-21(18)20)23(28)29-13-15-4-2-1-3-5-15/h1-9,14,18,20-21,25H,10-13H2.
What are the key properties of benzyl 6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate?
benzyl 6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 423.51 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 67216853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).