1-[4-[4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone

C31H36N4O4S — CID 3468272

IUPAC1-[4-[4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3csc(C4CCN(C(=O)COc5ccc(C)c(C)c5)CC4)n3)CC2)cc1
InChIInChI=1S/C31H36N4O4S/c1-21-4-9-27(18-22(21)2)39-19-29(37)34-12-10-25(11-13-34)30-32-28(20-40-30)31(38)35-16-14-33(15-17-35)26-7-5-24(6-8-26)23(3)36/h4-9,18,20,25H,10-17,19H2,1-3H3
InChIKeyOUTUSWDOCWSLRY-UHFFFAOYSA-N
MW560.72 g/mol
LogP4.71
Rot. Bonds7

About 1-[4-[4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone

1-[4-[4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone (PubChem CID 3468272) has the molecular formula C31H36N4O4S and a molecular weight of 560.72 g/mol. Its IUPAC name is 1-[4-[4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone
PubChem CID3468272
Molecular FormulaC31H36N4O4S
Molecular Weight560.72 g/mol
Exact Mass560.25
IUPAC Name1-[4-[4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3csc(C4CCN(C(=O)COc5ccc(C)c(C)c5)CC4)n3)CC2)cc1
InChIInChI=1S/C31H36N4O4S/c1-21-4-9-27(18-22(21)2)39-19-29(37)34-12-10-25(11-13-34)30-32-28(20-40-30)31(38)35-16-14-33(15-17-35)26-7-5-24(6-8-26)23(3)36/h4-9,18,20,25H,10-17,19H2,1-3H3
InChIKeyOUTUSWDOCWSLRY-UHFFFAOYSA-N
XLogP4.71
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.72
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
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-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
CID 3467707
1-[4-[4-[2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 4989478
2-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 5158249
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'-methyl-N'-phenyl-1,3-thiazole-4-carbohydrazide
CID 3684625
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
1-[4-(4-acetyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-(4-fluorophenoxy)ethanone;ethane
CID 142982952
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 1-[4-[4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone?
The IUPAC name of 1-[4-[4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone (CID 3468272) is 1-[4-[4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone.
What is the SMILES notation for 1-[4-[4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone?
The canonical SMILES for 1-[4-[4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3csc(C4CCN(C(=O)COc5ccc(C)c(C)c5)CC4)n3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone?
The InChIKey is OUTUSWDOCWSLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O4S/c1-21-4-9-27(18-22(21)2)39-19-29(37)34-12-10-25(11-13-34)30-32-28(20-40-30)31(38)35-16-14-33(15-17-35)26-7-5-24(6-8-26)23(3)36/h4-9,18,20,25H,10-17,19H2,1-3H3.
What are the key properties of 1-[4-[4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone?
1-[4-[4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone has a molecular weight of 560.72 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone is sourced from PubChem (CID 3468272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).