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

C27H28N6O3S2 — CID 4043226

IUPACethyl 1-[2-[[4-(4-methylphenyl)-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-c3ccc(C)cc3)n2)C1
InChIInChI=1S/C27H28N6O3S2/c1-3-36-26(35)20-7-5-13-32(15-20)25(34)22-16-37-23(29-22)17-38-27-31-30-24(19-6-4-12-28-14-19)33(27)21-10-8-18(2)9-11-21/h4,6,8-12,14,16,20H,3,5,7,13,15,17H2,1-2H3
InChIKeyQQRNEZODGXNRGB-UHFFFAOYSA-N
MW548.69 g/mol
LogP4.80
Rot. Bonds8

About 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

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 (PubChem CID 4043226) has the molecular formula C27H28N6O3S2 and a molecular weight of 548.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 1-[2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
PubChem CID4043226
Molecular FormulaC27H28N6O3S2
Molecular Weight548.69 g/mol
Exact Mass548.17
IUPAC Nameethyl 1-[2-[[4-(4-methylphenyl)-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-c3ccc(C)cc3)n2)C1
InChIInChI=1S/C27H28N6O3S2/c1-3-36-26(35)20-7-5-13-32(15-20)25(34)22-16-37-23(29-22)17-38-27-31-30-24(19-6-4-12-28-14-19)33(27)21-10-8-18(2)9-11-21/h4,6,8-12,14,16,20H,3,5,7,13,15,17H2,1-2H3
InChIKeyQQRNEZODGXNRGB-UHFFFAOYSA-N
XLogP4.80
TPSA103.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.69
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
ethyl 1-[2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 57406879
2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 3427850
[2-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3328084
N-(2-fluorophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 42769802
1-[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide
CID 42769736
(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
(4-methylpiperidin-1-yl)-[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 4000624
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1CCCN(C(=O)c2csc(CSc3nnc(-c4cccnc4)n3-c3ccc(C)cc3)n2)C1.
What is the InChIKey of 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?
The InChIKey is QQRNEZODGXNRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3S2/c1-3-36-26(35)20-7-5-13-32(15-20)25(34)22-16-37-23(29-22)17-38-27-31-30-24(19-6-4-12-28-14-19)33(27)21-10-8-18(2)9-11-21/h4,6,8-12,14,16,20H,3,5,7,13,15,17H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 548.69 g/mol, XLogP of 4.80, 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-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 4043226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).