tert-butyl 4-[5-[4-(cyclopentylcarbamoyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate

C28H34FN5O3S — CID 58752307

IUPACtert-butyl 4-[5-[4-(cyclopentylcarbamoyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2nc(C(=O)NC3CCCC3)cs2)CC1
InChIInChI=1S/C28H34FN5O3S/c1-28(2,3)37-27(36)33-14-12-21(13-15-33)34-17-30-23(18-8-10-19(29)11-9-18)24(34)26-32-22(16-38-26)25(35)31-20-6-4-5-7-20/h8-11,16-17,20-21H,4-7,12-15H2,1-3H3,(H,31,35)
InChIKeyHUUGUNQPZYATMM-UHFFFAOYSA-N
MW539.68 g/mol
LogP6.06
Rot. Bonds5

About tert-butyl 4-[5-[4-(cyclopentylcarbamoyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[4-(cyclopentylcarbamoyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate (PubChem CID 58752307) has the molecular formula C28H34FN5O3S and a molecular weight of 539.68 g/mol. Its IUPAC name is tert-butyl 4-[5-[4-(cyclopentylcarbamoyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[4-(cyclopentylcarbamoyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate
PubChem CID58752307
Molecular FormulaC28H34FN5O3S
Molecular Weight539.68 g/mol
Exact Mass539.24
IUPAC Nametert-butyl 4-[5-[4-(cyclopentylcarbamoyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2nc(C(=O)NC3CCCC3)cs2)CC1
InChIInChI=1S/C28H34FN5O3S/c1-28(2,3)37-27(36)33-14-12-21(13-15-33)34-17-30-23(18-8-10-19(29)11-9-18)24(34)26-32-22(16-38-26)25(35)31-20-6-4-5-7-20/h8-11,16-17,20-21H,4-7,12-15H2,1-3H3,(H,31,35)
InChIKeyHUUGUNQPZYATMM-UHFFFAOYSA-N
XLogP6.06
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[5-[2-(3,4-dimethylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate;2-(3,4-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine
CID 161165259
tert-butyl 4-[2-cyclopropyl-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate
CID 90240395
tert-butyl 2-[3-(4-fluorophenyl)-4-[4-(methoxycarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 87740414
tert-butyl 4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(4-methylphenyl)imidazol-1-yl]piperidine-1-carboxylate;N-(3,5-dimethylphenyl)-4-[5-(4-methylphenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-amine
CID 162207392
N-[4-[5-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]cyclohexyl]acetamide
CID 166991354
tert-butyl 4-[(4-fluorobenzoyl)amino]piperidine-1-carboxylate;4-fluoro-N-piperidin-4-ylbenzamide;hydrochloride
CID 158658010
tert-butyl 4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]piperazine-1-carboxylate
CID 70975537
tert-butyl 4-[5-(6-fluoro-1H-indol-3-yl)indazol-1-yl]piperidine-1-carboxylate
CID 118382763
2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1,3-thiazole-4-carboxylic acid
CID 164907353
tert-butyl 4-[4-(4-chlorophenyl)-5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate;4-[5-(4-chlorophenyl)-3-piperidin-4-ylimidazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine
CID 158747355
ethyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]pyridine-2-carboxylate
CID 59406435
tert-butyl 4-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]piperidine-1-carboxylate
CID 52731094

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[4-(cyclopentylcarbamoyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[4-(cyclopentylcarbamoyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate (CID 58752307) is tert-butyl 4-[5-[4-(cyclopentylcarbamoyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[4-(cyclopentylcarbamoyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[4-(cyclopentylcarbamoyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2nc(C(=O)NC3CCCC3)cs2)CC1.
What is the InChIKey of tert-butyl 4-[5-[4-(cyclopentylcarbamoyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate?
The InChIKey is HUUGUNQPZYATMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O3S/c1-28(2,3)37-27(36)33-14-12-21(13-15-33)34-17-30-23(18-8-10-19(29)11-9-18)24(34)26-32-22(16-38-26)25(35)31-20-6-4-5-7-20/h8-11,16-17,20-21H,4-7,12-15H2,1-3H3,(H,31,35).
What are the key properties of tert-butyl 4-[5-[4-(cyclopentylcarbamoyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[4-(cyclopentylcarbamoyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate has a molecular weight of 539.68 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[4-(cyclopentylcarbamoyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58752307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).