ethyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)-4-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

C30H31FN4O2S — CID 22486126

IUPACethyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)-4-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NC(C)c4ccccc4)c3)s2)CC1
InChIInChI=1S/C30H31FN4O2S/c1-3-37-30(36)35-17-14-23(15-18-35)29-34-27(22-9-11-25(31)12-10-22)28(38-29)24-13-16-32-26(19-24)33-20(2)21-7-5-4-6-8-21/h4-13,16,19-20,23H,3,14-15,17-18H2,1-2H3,(H,32,33)
InChIKeyYADBJAFZFKRMAF-UHFFFAOYSA-N
MW530.67 g/mol
LogP7.52
Rot. Bonds7

About ethyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)-4-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

ethyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)-4-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 22486126) has the molecular formula C30H31FN4O2S and a molecular weight of 530.67 g/mol. Its IUPAC name is ethyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)-4-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)-4-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID22486126
Molecular FormulaC30H31FN4O2S
Molecular Weight530.67 g/mol
Exact Mass530.22
IUPAC Nameethyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)-4-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NC(C)c4ccccc4)c3)s2)CC1
InChIInChI=1S/C30H31FN4O2S/c1-3-37-30(36)35-17-14-23(15-18-35)29-34-27(22-9-11-25(31)12-10-22)28(38-29)24-13-16-32-26(19-24)33-20(2)21-7-5-4-6-8-21/h4-13,16,19-20,23H,3,14-15,17-18H2,1-2H3,(H,32,33)
InChIKeyYADBJAFZFKRMAF-UHFFFAOYSA-N
XLogP7.52
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)-4-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

4-(4-Fluorophenyl)-2-(1-methylpiperidin-4-yl)-5-(2-(1-(S)-Phenylethyl)amino-4-pyridinyl)thiazole
CID 10390073
4-{4-(4-Fluoro-phenyl)-5-[2-((S)-1-phenyl-ethylamino)-pyridin-4-yl]-thiazol-2-yl}-1-methyl-piperidin-4-ol
CID 44345639
N-[4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]pyridin-2-yl]propanamide
CID 9924607
N-[4-[2-Ethyl-4-(3-methylphenyl)-1,3-thiazol-5-YL]-2-pyridyl]acetamide
CID 9945764
Benzyl-[4-(2-ethyl-4-m-tolyl-thiazol-5-yl)-pyridin-2-yl]-amine
CID 10134696
N-[4-[2-Ethyl-4-(3-methylphenyl)-1,3-thiazol-5-YL]-2-pyridyl]cyclohexanecarboxamide
CID 10158193
N-[4-[2-Ethyl-4-(3-methylphenyl)-1,3-thiazol-5-YL]-2-pyridyl]-N-(2-phenylethyl)amine
CID 10200958
N-[4-(2-Ethyl-4-m-tolyl-thiazol-5-yl)-pyridin-2-yl]-3-phenyl-propionamide
CID 10274130
[4-(2-Ethyl-4-m-tolyl-thiazol-5-yl)-pyridin-2-yl]-(3-phenyl-propyl)-amine
CID 10295242
1-[1-(3-Fluorophenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
CID 87405115
1-[(1R)-1-phenylethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
CID 87406409
1-[(1R)-1-phenylpropyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
CID 87406530

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)-4-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)-4-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 22486126) is ethyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)-4-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)-4-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)-4-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NC(C)c4ccccc4)c3)s2)CC1.
What is the InChIKey of ethyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)-4-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is YADBJAFZFKRMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O2S/c1-3-37-30(36)35-17-14-23(15-18-35)29-34-27(22-9-11-25(31)12-10-22)28(38-29)24-13-16-32-26(19-24)33-20(2)21-7-5-4-6-8-21/h4-13,16,19-20,23H,3,14-15,17-18H2,1-2H3,(H,32,33).
What are the key properties of ethyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)-4-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
ethyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)-4-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 530.67 g/mol, XLogP of 7.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)-4-pyridinyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 22486126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).