methyl 6-[2-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]phenyl]imidazo[2,1-b][1,3]thiazole-2-carboxylate

C23H26FN3O4S — CID 170717157

IUPACmethyl 6-[2-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]phenyl]imidazo[2,1-b][1,3]thiazole-2-carboxylate
SMILESCOC(=O)c1cn2cc(-c3ccc(CC4CCCN4C(=O)OC(C)(C)C)cc3F)nc2s1
InChIInChI=1S/C23H26FN3O4S/c1-23(2,3)31-22(29)27-9-5-6-15(27)10-14-7-8-16(17(24)11-14)18-12-26-13-19(20(28)30-4)32-21(26)25-18/h7-8,11-13,15H,5-6,9-10H2,1-4H3
InChIKeyMAEYLHGYYYZFNN-UHFFFAOYSA-N
MW459.54 g/mol
LogP4.93
Rot. Bonds4

About methyl 6-[2-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]phenyl]imidazo[2,1-b][1,3]thiazole-2-carboxylate

methyl 6-[2-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]phenyl]imidazo[2,1-b][1,3]thiazole-2-carboxylate (PubChem CID 170717157) has the molecular formula C23H26FN3O4S and a molecular weight of 459.54 g/mol. Its IUPAC name is methyl 6-[2-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]phenyl]imidazo[2,1-b][1,3]thiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]phenyl]imidazo[2,1-b][1,3]thiazole-2-carboxylate
PubChem CID170717157
Molecular FormulaC23H26FN3O4S
Molecular Weight459.54 g/mol
Exact Mass459.16
IUPAC Namemethyl 6-[2-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]phenyl]imidazo[2,1-b][1,3]thiazole-2-carboxylate
SMILESCOC(=O)c1cn2cc(-c3ccc(CC4CCCN4C(=O)OC(C)(C)C)cc3F)nc2s1
InChIInChI=1S/C23H26FN3O4S/c1-23(2,3)31-22(29)27-9-5-6-15(27)10-14-7-8-16(17(24)11-14)18-12-26-13-19(20(28)30-4)32-21(26)25-18/h7-8,11-13,15H,5-6,9-10H2,1-4H3
InChIKeyMAEYLHGYYYZFNN-UHFFFAOYSA-N
XLogP4.93
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 6-[2-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]phenyl]imidazo[2,1-b][1,3]thiazole-2-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 155598499
tert-butyl 2-[(3-amino-4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 82279506
tert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 50905469
tert-butyl 2-[(2,4,6-trifluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106638684
tert-butyl 2-[(3,4,5-trifluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106638370
tert-butyl 2-[[(3,4-difluorophenyl)methylamino]methyl]piperidine-1-carboxylate
CID 113227594
tert-butyl (2R)-2-[3-fluoro-4-[6-[5-(4-fluoropiperidin-1-yl)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate
CID 167565834
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2S)-2-[3-fluoro-4-[6-[3-(4-fluoropiperidin-1-yl)propylcarbamoyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate
CID 170717120
tert-butyl 2-[4-(6-carbamoylimidazo[2,1-b][1,3]benzothiazol-2-yl)-3-fluorophenyl]pyrrolidine-1-carboxylate
CID 170717641
tert-butyl 2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]piperidine-1-carboxylate
CID 66968258

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]phenyl]imidazo[2,1-b][1,3]thiazole-2-carboxylate?
The IUPAC name of methyl 6-[2-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]phenyl]imidazo[2,1-b][1,3]thiazole-2-carboxylate (CID 170717157) is methyl 6-[2-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]phenyl]imidazo[2,1-b][1,3]thiazole-2-carboxylate.
What is the SMILES notation for methyl 6-[2-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]phenyl]imidazo[2,1-b][1,3]thiazole-2-carboxylate?
The canonical SMILES for methyl 6-[2-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]phenyl]imidazo[2,1-b][1,3]thiazole-2-carboxylate is COC(=O)c1cn2cc(-c3ccc(CC4CCCN4C(=O)OC(C)(C)C)cc3F)nc2s1.
What is the InChIKey of methyl 6-[2-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]phenyl]imidazo[2,1-b][1,3]thiazole-2-carboxylate?
The InChIKey is MAEYLHGYYYZFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4S/c1-23(2,3)31-22(29)27-9-5-6-15(27)10-14-7-8-16(17(24)11-14)18-12-26-13-19(20(28)30-4)32-21(26)25-18/h7-8,11-13,15H,5-6,9-10H2,1-4H3.
What are the key properties of methyl 6-[2-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]phenyl]imidazo[2,1-b][1,3]thiazole-2-carboxylate?
methyl 6-[2-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]phenyl]imidazo[2,1-b][1,3]thiazole-2-carboxylate has a molecular weight of 459.54 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-fluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]phenyl]imidazo[2,1-b][1,3]thiazole-2-carboxylate is sourced from PubChem (CID 170717157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).