ethyl 1-[2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate

C27H35N3O5S — CID 3467707

IUPACethyl 1-[2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2csc(C3CCN(C(=O)COc4ccc(C)c(C)c4)CC3)n2)C1
InChIInChI=1S/C27H35N3O5S/c1-4-34-27(33)21-6-5-11-30(15-21)26(32)23-17-36-25(28-23)20-9-12-29(13-10-20)24(31)16-35-22-8-7-18(2)19(3)14-22/h7-8,14,17,20-21H,4-6,9-13,15-16H2,1-3H3
InChIKeyPBIYRLAOKZWXDA-UHFFFAOYSA-N
MW513.66 g/mol
LogP3.96
Rot. Bonds7

About ethyl 1-[2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate

ethyl 1-[2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate (PubChem CID 3467707) has the molecular formula C27H35N3O5S and a molecular weight of 513.66 g/mol. Its IUPAC name is ethyl 1-[2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
PubChem CID3467707
Molecular FormulaC27H35N3O5S
Molecular Weight513.66 g/mol
Exact Mass513.23
IUPAC Nameethyl 1-[2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2csc(C3CCN(C(=O)COc4ccc(C)c(C)c4)CC3)n2)C1
InChIInChI=1S/C27H35N3O5S/c1-4-34-27(33)21-6-5-11-30(15-21)26(32)23-17-36-25(28-23)20-9-12-29(13-10-20)24(31)16-35-22-8-7-18(2)19(3)14-22/h7-8,14,17,20-21H,4-6,9-13,15-16H2,1-3H3
InChIKeyPBIYRLAOKZWXDA-UHFFFAOYSA-N
XLogP3.96
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate with MolForge

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Related Compounds

2-(3,4-dimethylphenoxy)-1-[4-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 3723404
2-(3,4-dimethylphenoxy)-1-[4-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 3591699
1-[4-[4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone
CID 3468272
2-(3,4-dimethylphenoxy)-1-[4-[4-[4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 74224948
ethyl 1-[2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
CID 3849184
2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N'-methyl-N'-phenyl-1,3-thiazole-4-carbohydrazide
CID 3684625
N-(2H-benzotriazol-5-yl)-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 23994094
2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 5158249
2-(3,4-dimethylphenoxy)-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 110308169
2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[3-(2-methylpropoxy)propyl]-1,3-thiazole-4-carboxamide
CID 3827498
(3S)-1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 81120930
N-[(4-chloro-2-fluorophenyl)methyl]-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 4983891

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate (CID 3467707) is ethyl 1-[2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2csc(C3CCN(C(=O)COc4ccc(C)c(C)c4)CC3)n2)C1.
What is the InChIKey of ethyl 1-[2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate?
The InChIKey is PBIYRLAOKZWXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5S/c1-4-34-27(33)21-6-5-11-30(15-21)26(32)23-17-36-25(28-23)20-9-12-29(13-10-20)24(31)16-35-22-8-7-18(2)19(3)14-22/h7-8,14,17,20-21H,4-6,9-13,15-16H2,1-3H3.
What are the key properties of ethyl 1-[2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate?
ethyl 1-[2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 513.66 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 3467707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).