2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-(2-methylquinolin-6-yl)-1,3-thiazole-4-carboxamide

C29H30N4O3S — CID 4686488

IUPAC2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-(2-methylquinolin-6-yl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc2cc(NC(=O)c3csc(C4CCN(C(=O)COc5ccc(C)c(C)c5)CC4)n3)ccc2n1
InChIInChI=1S/C29H30N4O3S/c1-18-4-8-24(14-19(18)2)36-16-27(34)33-12-10-21(11-13-33)29-32-26(17-37-29)28(35)31-23-7-9-25-22(15-23)6-5-20(3)30-25/h4-9,14-15,17,21H,10-13,16H2,1-3H3,(H,31,35)
InChIKeyLDFKMIJUHOXAEJ-UHFFFAOYSA-N
MW514.65 g/mol
LogP5.65
Rot. Bonds6

About 2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-(2-methylquinolin-6-yl)-1,3-thiazole-4-carboxamide

2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-(2-methylquinolin-6-yl)-1,3-thiazole-4-carboxamide (PubChem CID 4686488) has the molecular formula C29H30N4O3S and a molecular weight of 514.65 g/mol. Its IUPAC name is 2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-(2-methylquinolin-6-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-(2-methylquinolin-6-yl)-1,3-thiazole-4-carboxamide
PubChem CID4686488
Molecular FormulaC29H30N4O3S
Molecular Weight514.65 g/mol
Exact Mass514.20
IUPAC Name2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-(2-methylquinolin-6-yl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc2cc(NC(=O)c3csc(C4CCN(C(=O)COc5ccc(C)c(C)c5)CC4)n3)ccc2n1
InChIInChI=1S/C29H30N4O3S/c1-18-4-8-24(14-19(18)2)36-16-27(34)33-12-10-21(11-13-33)29-32-26(17-37-29)28(35)31-23-7-9-25-22(15-23)6-5-20(3)30-25/h4-9,14-15,17,21H,10-13,16H2,1-3H3,(H,31,35)
InChIKeyLDFKMIJUHOXAEJ-UHFFFAOYSA-N
XLogP5.65
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(4,6-dioxo-2,7-dihydropyrazolo[3,4-d]pyrimidin-3-yl)-1,3-thiazole-4-carboxamide
CID 135462774
2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N'-methyl-N'-phenyl-1,3-thiazole-4-carbohydrazide
CID 3684625
2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 5158249
N-[(4-chloro-2-fluorophenyl)methyl]-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 4983891
2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[3-(2-methylpropoxy)propyl]-1,3-thiazole-4-carboxamide
CID 3827498
2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 3798796
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3390633
2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-(2-methylquinolin-6-yl)-1,3-thiazole-4-carboxamide
CID 3491627
2-(3,4-dimethylphenoxy)-1-[4-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 3723404
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-pyrazin-2-ylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 3591699

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-(2-methylquinolin-6-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-(2-methylquinolin-6-yl)-1,3-thiazole-4-carboxamide (CID 4686488) is 2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-(2-methylquinolin-6-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-(2-methylquinolin-6-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-(2-methylquinolin-6-yl)-1,3-thiazole-4-carboxamide is Cc1ccc2cc(NC(=O)c3csc(C4CCN(C(=O)COc5ccc(C)c(C)c5)CC4)n3)ccc2n1.
What is the InChIKey of 2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-(2-methylquinolin-6-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is LDFKMIJUHOXAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3S/c1-18-4-8-24(14-19(18)2)36-16-27(34)33-12-10-21(11-13-33)29-32-26(17-37-29)28(35)31-23-7-9-25-22(15-23)6-5-20(3)30-25/h4-9,14-15,17,21H,10-13,16H2,1-3H3,(H,31,35).
What are the key properties of 2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-(2-methylquinolin-6-yl)-1,3-thiazole-4-carboxamide?
2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-(2-methylquinolin-6-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 514.65 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-(2-methylquinolin-6-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4686488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).