ethyl 1-[2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate

C26H25FN6O3S2 — CID 5015024

IUPACethyl 1-[2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2csc(CSc3nnc(-c4cccnc4)n3-c3ccccc3F)n2)C1
InChIInChI=1S/C26H25FN6O3S2/c1-2-36-25(35)18-8-6-12-32(14-18)24(34)20-15-37-22(29-20)16-38-26-31-30-23(17-7-5-11-28-13-17)33(26)21-10-4-3-9-19(21)27/h3-5,7,9-11,13,15,18H,2,6,8,12,14,16H2,1H3
InChIKeyROUQBIWSDRTPDF-UHFFFAOYSA-N
MW552.66 g/mol
LogP4.63
Rot. Bonds8

About ethyl 1-[2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate

ethyl 1-[2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate (PubChem CID 5015024) has the molecular formula C26H25FN6O3S2 and a molecular weight of 552.66 g/mol. Its IUPAC name is ethyl 1-[2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
PubChem CID5015024
Molecular FormulaC26H25FN6O3S2
Molecular Weight552.66 g/mol
Exact Mass552.14
IUPAC Nameethyl 1-[2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2csc(CSc3nnc(-c4cccnc4)n3-c3ccccc3F)n2)C1
InChIInChI=1S/C26H25FN6O3S2/c1-2-36-25(35)18-8-6-12-32(14-18)24(34)20-15-37-22(29-20)16-38-26-31-30-23(17-7-5-11-28-13-17)33(26)21-10-4-3-9-19(21)27/h3-5,7,9-11,13,15,18H,2,6,8,12,14,16H2,1H3
InChIKeyROUQBIWSDRTPDF-UHFFFAOYSA-N
XLogP4.63
TPSA103.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.66
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 1-[2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
CID 4043226
(2,6-dimethylmorpholin-4-yl)-[2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 3884219
ethyl 1-[2-[[4-(5-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
CID 3443428
ethyl 1-[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
CID 4554724
N-cyclohexyl-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 1200153
[2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3913234
(4-benzylpiperidin-1-yl)-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 5132297
ethyl 4-[2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
CID 4517250
ethyl 1-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxylate
CID 3930817
1-[2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide
CID 4647801
ethyl 4-[2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
CID 3447658
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 5037703

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate (CID 5015024) is ethyl 1-[2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2csc(CSc3nnc(-c4cccnc4)n3-c3ccccc3F)n2)C1.
What is the InChIKey of ethyl 1-[2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate?
The InChIKey is ROUQBIWSDRTPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O3S2/c1-2-36-25(35)18-8-6-12-32(14-18)24(34)20-15-37-22(29-20)16-38-26-31-30-23(17-7-5-11-28-13-17)33(26)21-10-4-3-9-19(21)27/h3-5,7,9-11,13,15,18H,2,6,8,12,14,16H2,1H3.
What are the key properties of ethyl 1-[2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate?
ethyl 1-[2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 552.66 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 5015024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).