[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(4-phenyl-1,3-oxazol-2-yl)methyl]pyrrolidin-1-yl]methanone

C25H22FN3O2S — CID 67157873

IUPAC[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(4-phenyl-1,3-oxazol-2-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCc1nc(C(=O)N2CCC[C@H]2Cc2nc(-c3ccccc3)co2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C25H22FN3O2S/c1-16-27-23(24(32-16)18-9-11-19(26)12-10-18)25(30)29-13-5-8-20(29)14-22-28-21(15-31-22)17-6-3-2-4-7-17/h2-4,6-7,9-12,15,20H,5,8,13-14H2,1H3/t20-/m0/s1
InChIKeyCZJLWZDXXKHQJI-FQEVSTJZSA-N
MW447.54 g/mol
LogP5.76
Rot. Bonds5

About [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(4-phenyl-1,3-oxazol-2-yl)methyl]pyrrolidin-1-yl]methanone

[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(4-phenyl-1,3-oxazol-2-yl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 67157873) has the molecular formula C25H22FN3O2S and a molecular weight of 447.54 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(4-phenyl-1,3-oxazol-2-yl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(4-phenyl-1,3-oxazol-2-yl)methyl]pyrrolidin-1-yl]methanone
PubChem CID67157873
Molecular FormulaC25H22FN3O2S
Molecular Weight447.54 g/mol
Exact Mass447.14
IUPAC Name[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(4-phenyl-1,3-oxazol-2-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCc1nc(C(=O)N2CCC[C@H]2Cc2nc(-c3ccccc3)co2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C25H22FN3O2S/c1-16-27-23(24(32-16)18-9-11-19(26)12-10-18)25(30)29-13-5-8-20(29)14-22-28-21(15-31-22)17-6-3-2-4-7-17/h2-4,6-7,9-12,15,20H,5,8,13-14H2,1H3/t20-/m0/s1
InChIKeyCZJLWZDXXKHQJI-FQEVSTJZSA-N
XLogP5.76
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[4-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]piperidin-1-yl]-quinolin-2-ylmethanone
CID 10112531
[2-(1-benzofuran-2-ylmethyl)piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 10160068
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(3-methyl-1-benzofuran-2-yl)methyl]piperidin-1-yl]methanone
CID 23146308
[(2S)-2-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 67157956
[(2S)-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 67158229
[(2S)-2-[(4-fluoro-1-benzofuran-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 66968232
[(2S)-2-[(5-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 25164341
[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]azetidin-2-yl]methylcarbamic acid
CID 140553017
2-[[(3R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-methylpiperidin-2-yl]methyl]isoindole-1,3-dione
CID 129025703
[(2S)-2-[(6-bromo-5-methyl-5H-imidazo[1,2-c]pyrimidin-2-yl)methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 173060361
[(2S)-2-[(5-fluoroimidazo[1,2-c]pyrimidin-2-yl)methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 67283624
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-(2,3,3-trimethylpiperidin-1-yl)methanone
CID 145079141

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(4-phenyl-1,3-oxazol-2-yl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(4-phenyl-1,3-oxazol-2-yl)methyl]pyrrolidin-1-yl]methanone (CID 67157873) is [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(4-phenyl-1,3-oxazol-2-yl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(4-phenyl-1,3-oxazol-2-yl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(4-phenyl-1,3-oxazol-2-yl)methyl]pyrrolidin-1-yl]methanone is Cc1nc(C(=O)N2CCC[C@H]2Cc2nc(-c3ccccc3)co2)c(-c2ccc(F)cc2)s1.
What is the InChIKey of [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(4-phenyl-1,3-oxazol-2-yl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is CZJLWZDXXKHQJI-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H22FN3O2S/c1-16-27-23(24(32-16)18-9-11-19(26)12-10-18)25(30)29-13-5-8-20(29)14-22-28-21(15-31-22)17-6-3-2-4-7-17/h2-4,6-7,9-12,15,20H,5,8,13-14H2,1H3/t20-/m0/s1.
What are the key properties of [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(4-phenyl-1,3-oxazol-2-yl)methyl]pyrrolidin-1-yl]methanone?
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(4-phenyl-1,3-oxazol-2-yl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 447.54 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(4-phenyl-1,3-oxazol-2-yl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 67157873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).