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

C26H37N3O4S — CID 3827498

IUPAC2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[3-(2-methylpropoxy)propyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(OCC(=O)N2CCC(c3nc(C(=O)NCCCOCC(C)C)cs3)CC2)cc1C
InChIInChI=1S/C26H37N3O4S/c1-18(2)15-32-13-5-10-27-25(31)23-17-34-26(28-23)21-8-11-29(12-9-21)24(30)16-33-22-7-6-19(3)20(4)14-22/h6-7,14,17-18,21H,5,8-13,15-16H2,1-4H3,(H,27,31)
InChIKeyMMLKRJIICZKUPL-UHFFFAOYSA-N
MW487.67 g/mol
LogP4.34
Rot. Bonds11

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

2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[3-(2-methylpropoxy)propyl]-1,3-thiazole-4-carboxamide (PubChem CID 3827498) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is 2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[3-(2-methylpropoxy)propyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[3-(2-methylpropoxy)propyl]-1,3-thiazole-4-carboxamide
PubChem CID3827498
Molecular FormulaC26H37N3O4S
Molecular Weight487.67 g/mol
Exact Mass487.25
IUPAC Name2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[3-(2-methylpropoxy)propyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(OCC(=O)N2CCC(c3nc(C(=O)NCCCOCC(C)C)cs3)CC2)cc1C
InChIInChI=1S/C26H37N3O4S/c1-18(2)15-32-13-5-10-27-25(31)23-17-34-26(28-23)21-8-11-29(12-9-21)24(30)16-33-22-7-6-19(3)20(4)14-22/h6-7,14,17-18,21H,5,8-13,15-16H2,1-4H3,(H,27,31)
InChIKeyMMLKRJIICZKUPL-UHFFFAOYSA-N
XLogP4.34
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 5158249
2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N-[3-(2-methylpropoxy)propyl]-1,3-thiazole-4-carboxamide
CID 3870448
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3390633
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-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 3798796
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
N-[3-(2-methylpropoxy)propyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3698210
N-[3-(2-methylpropoxy)propyl]-2-[1-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3743422
2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-(2-methylquinolin-6-yl)-1,3-thiazole-4-carboxamide
CID 4686488
2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-N-[3-(2-methylpropoxy)propyl]-1,3-thiazole-4-carboxamide
CID 3722718
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[3-(2-methylpropoxy)propyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[3-(2-methylpropoxy)propyl]-1,3-thiazole-4-carboxamide (CID 3827498) is 2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[3-(2-methylpropoxy)propyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[3-(2-methylpropoxy)propyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[3-(2-methylpropoxy)propyl]-1,3-thiazole-4-carboxamide is Cc1ccc(OCC(=O)N2CCC(c3nc(C(=O)NCCCOCC(C)C)cs3)CC2)cc1C.
What is the InChIKey of 2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[3-(2-methylpropoxy)propyl]-1,3-thiazole-4-carboxamide?
The InChIKey is MMLKRJIICZKUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-18(2)15-32-13-5-10-27-25(31)23-17-34-26(28-23)21-8-11-29(12-9-21)24(30)16-33-22-7-6-19(3)20(4)14-22/h6-7,14,17-18,21H,5,8-13,15-16H2,1-4H3,(H,27,31).
What are the key properties of 2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[3-(2-methylpropoxy)propyl]-1,3-thiazole-4-carboxamide?
2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[3-(2-methylpropoxy)propyl]-1,3-thiazole-4-carboxamide has a molecular weight of 487.67 g/mol, XLogP of 4.34, 11 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-[3-(2-methylpropoxy)propyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3827498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).