ethyl 3-[2-[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]hydrazinyl]-3-oxopropanoate

C22H25FN4O5S — CID 3687362

IUPACethyl 3-[2-[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]hydrazinyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NNC(=O)c1csc(C2CCN(C(=O)Cc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C22H25FN4O5S/c1-2-32-20(30)12-18(28)25-26-21(31)17-13-33-22(24-17)15-7-9-27(10-8-15)19(29)11-14-3-5-16(23)6-4-14/h3-6,13,15H,2,7-12H2,1H3,(H,25,28)(H,26,31)
InChIKeySKPZMNPDKYZEKO-UHFFFAOYSA-N
MW476.53 g/mol
LogP1.95
Rot. Bonds7

About ethyl 3-[2-[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]hydrazinyl]-3-oxopropanoate

ethyl 3-[2-[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]hydrazinyl]-3-oxopropanoate (PubChem CID 3687362) has the molecular formula C22H25FN4O5S and a molecular weight of 476.53 g/mol. Its IUPAC name is ethyl 3-[2-[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]hydrazinyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[2-[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]hydrazinyl]-3-oxopropanoate
PubChem CID3687362
Molecular FormulaC22H25FN4O5S
Molecular Weight476.53 g/mol
Exact Mass476.15
IUPAC Nameethyl 3-[2-[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]hydrazinyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NNC(=O)c1csc(C2CCN(C(=O)Cc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C22H25FN4O5S/c1-2-32-20(30)12-18(28)25-26-21(31)17-13-33-22(24-17)15-7-9-27(10-8-15)19(29)11-14-3-5-16(23)6-4-14/h3-6,13,15H,2,7-12H2,1H3,(H,25,28)(H,26,31)
InChIKeySKPZMNPDKYZEKO-UHFFFAOYSA-N
XLogP1.95
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethylpyrazol-3-yl)-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 23911402
2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(2-methylpyrazol-3-yl)-1,3-thiazole-4-carboxamide
CID 23762695
N-[(4-chloro-2-methylphenyl)methyl]-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 5011218
2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(1H-pyrazol-5-yl)-1,3-thiazole-4-carboxamide
CID 23909850
N-(5-carbamoyl-2-methoxyphenyl)-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 23820495
2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-[3-(2-methylpropoxy)propyl]-1,3-thiazole-4-carboxamide
CID 3870448
2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-N'-(5-methylthiophene-2-carbonyl)-1,3-thiazole-4-carbohydrazide
CID 4598056
2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
CID 3667430
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 4986303
2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-quinolin-6-yl-1,3-thiazole-4-carboxamide
CID 4999345
2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 5178862
2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazole-4-carboxamide
CID 3701357

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]hydrazinyl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[2-[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]hydrazinyl]-3-oxopropanoate (CID 3687362) is ethyl 3-[2-[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]hydrazinyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[2-[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]hydrazinyl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[2-[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]hydrazinyl]-3-oxopropanoate is CCOC(=O)CC(=O)NNC(=O)c1csc(C2CCN(C(=O)Cc3ccc(F)cc3)CC2)n1.
What is the InChIKey of ethyl 3-[2-[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]hydrazinyl]-3-oxopropanoate?
The InChIKey is SKPZMNPDKYZEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O5S/c1-2-32-20(30)12-18(28)25-26-21(31)17-13-33-22(24-17)15-7-9-27(10-8-15)19(29)11-14-3-5-16(23)6-4-14/h3-6,13,15H,2,7-12H2,1H3,(H,25,28)(H,26,31).
What are the key properties of ethyl 3-[2-[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]hydrazinyl]-3-oxopropanoate?
ethyl 3-[2-[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]hydrazinyl]-3-oxopropanoate has a molecular weight of 476.53 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]hydrazinyl]-3-oxopropanoate is sourced from PubChem (CID 3687362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).