1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide

C27H30FN3O3S — CID 55724554

IUPAC1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
SMILESCCOc1ccc(-c2nc(CC(=O)N3CCC(C(=O)NCc4ccc(C)c(F)c4)CC3)cs2)cc1
InChIInChI=1S/C27H30FN3O3S/c1-3-34-23-8-6-21(7-9-23)27-30-22(17-35-27)15-25(32)31-12-10-20(11-13-31)26(33)29-16-19-5-4-18(2)24(28)14-19/h4-9,14,17,20H,3,10-13,15-16H2,1-2H3,(H,29,33)
InChIKeyVIAAUAHDGWQUMH-UHFFFAOYSA-N
MW495.62 g/mol
LogP4.75
Rot. Bonds8

About 1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide

1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide (PubChem CID 55724554) has the molecular formula C27H30FN3O3S and a molecular weight of 495.62 g/mol. Its IUPAC name is 1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
PubChem CID55724554
Molecular FormulaC27H30FN3O3S
Molecular Weight495.62 g/mol
Exact Mass495.20
IUPAC Name1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
SMILESCCOc1ccc(-c2nc(CC(=O)N3CCC(C(=O)NCc4ccc(C)c(F)c4)CC3)cs2)cc1
InChIInChI=1S/C27H30FN3O3S/c1-3-34-23-8-6-21(7-9-23)27-30-22(17-35-27)15-25(32)31-12-10-20(11-13-31)26(33)29-16-19-5-4-18(2)24(28)14-19/h4-9,14,17,20H,3,10-13,15-16H2,1-2H3,(H,29,33)
InChIKeyVIAAUAHDGWQUMH-UHFFFAOYSA-N
XLogP4.75
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 55810082
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone;dihydrochloride
CID 119562815
(3R)-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid
CID 124683151
N-[(3-fluoro-4-methylphenyl)methyl]-1-[2-(methylamino)acetyl]piperidine-4-carboxamide
CID 119720842
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-piperazin-1-ylethanone
CID 119402790
N-[(3-fluoro-4-methylphenyl)methyl]-1-[2-(4-sulfamoylphenyl)acetyl]piperidine-4-carboxamide
CID 56553008
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 55822311
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride
CID 119397745
1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
CID 55963310
1-[3-(2-aminophenyl)propanoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 120608968
N-(5-methyl-1,2-oxazol-3-yl)-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperidine-4-carboxamide
CID 39701534
N-[(4-fluoro-3-methylphenyl)methyl]-1-(2-phenoxyacetyl)piperidine-4-carboxamide
CID 86931753

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide (CID 55724554) is 1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide is CCOc1ccc(-c2nc(CC(=O)N3CCC(C(=O)NCc4ccc(C)c(F)c4)CC3)cs2)cc1.
What is the InChIKey of 1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is VIAAUAHDGWQUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3S/c1-3-34-23-8-6-21(7-9-23)27-30-22(17-35-27)15-25(32)31-12-10-20(11-13-31)26(33)29-16-19-5-4-18(2)24(28)14-19/h4-9,14,17,20H,3,10-13,15-16H2,1-2H3,(H,29,33).
What are the key properties of 1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide?
1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 495.62 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 55724554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).