tert-butyl 2-[3-(4-fluorophenyl)-4-[4-(methoxycarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate

C24H28FN5O4S — CID 87740414

IUPACtert-butyl 2-[3-(4-fluorophenyl)-4-[4-(methoxycarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCONC(=O)c1csc(-c2c(-c3ccc(F)cc3)n[nH]c2C2CCCCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C24H28FN5O4S/c1-24(2,3)34-23(32)30-12-6-5-7-17(30)20-18(22-26-16(13-35-22)21(31)29-33-4)19(27-28-20)14-8-10-15(25)11-9-14/h8-11,13,17H,5-7,12H2,1-4H3,(H,27,28)(H,29,31)
InChIKeyRCGZLKHGUNJCJA-UHFFFAOYSA-N
MW501.58 g/mol
LogP5.09
Rot. Bonds5

About tert-butyl 2-[3-(4-fluorophenyl)-4-[4-(methoxycarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 2-[3-(4-fluorophenyl)-4-[4-(methoxycarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 87740414) has the molecular formula C24H28FN5O4S and a molecular weight of 501.58 g/mol. Its IUPAC name is tert-butyl 2-[3-(4-fluorophenyl)-4-[4-(methoxycarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-(4-fluorophenyl)-4-[4-(methoxycarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID87740414
Molecular FormulaC24H28FN5O4S
Molecular Weight501.58 g/mol
Exact Mass501.18
IUPAC Nametert-butyl 2-[3-(4-fluorophenyl)-4-[4-(methoxycarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCONC(=O)c1csc(-c2c(-c3ccc(F)cc3)n[nH]c2C2CCCCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C24H28FN5O4S/c1-24(2,3)34-23(32)30-12-6-5-7-17(30)20-18(22-26-16(13-35-22)21(31)29-33-4)19(27-28-20)14-8-10-15(25)11-9-14/h8-11,13,17H,5-7,12H2,1-4H3,(H,27,28)(H,29,31)
InChIKeyRCGZLKHGUNJCJA-UHFFFAOYSA-N
XLogP5.09
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[3-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-methylborinic acid
CID 58752183
tert-butyl 4-[5-[4-(cyclopentylcarbamoyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate
CID 58752307
tert-butyl 2-[2-(4-acetamidophenyl)-1,3-thiazol-4-yl]piperidine-1-carboxylate
CID 67359398
tert-butyl 2-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
CID 67357840
tert-butyl 2-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 67358584
tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67224828
[2-(aminomethyl)piperidin-1-yl]-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119467138
tert-butyl 2-(5-fluoro-2-pyridinyl)pyrrolidine-1-carboxylate
CID 126492165
tert-butyl (2S)-2-[4-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59166325
2-[3-(4-fluorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 11962960
tert-butyl (2S)-2-[6-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazo[1,2-a]pyridin-6-yl]phenyl]imidazo[1,2-a]pyridin-2-yl]pyrrolidine-1-carboxylate
CID 53491590
tert-butyl (2S)-2-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 58029491

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(4-fluorophenyl)-4-[4-(methoxycarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-(4-fluorophenyl)-4-[4-(methoxycarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate (CID 87740414) is tert-butyl 2-[3-(4-fluorophenyl)-4-[4-(methoxycarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-(4-fluorophenyl)-4-[4-(methoxycarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-(4-fluorophenyl)-4-[4-(methoxycarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate is CONC(=O)c1csc(-c2c(-c3ccc(F)cc3)n[nH]c2C2CCCCN2C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 2-[3-(4-fluorophenyl)-4-[4-(methoxycarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is RCGZLKHGUNJCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O4S/c1-24(2,3)34-23(32)30-12-6-5-7-17(30)20-18(22-26-16(13-35-22)21(31)29-33-4)19(27-28-20)14-8-10-15(25)11-9-14/h8-11,13,17H,5-7,12H2,1-4H3,(H,27,28)(H,29,31).
What are the key properties of tert-butyl 2-[3-(4-fluorophenyl)-4-[4-(methoxycarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 2-[3-(4-fluorophenyl)-4-[4-(methoxycarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 501.58 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(4-fluorophenyl)-4-[4-(methoxycarbamoyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 87740414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).