1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone

C19H21FN2O3S2 — CID 45174746

IUPAC1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)C2CCCN(C(=O)CSc3nc(C)cs3)C2)cc1F
InChIInChI=1S/C19H21FN2O3S2/c1-12-10-26-19(21-12)27-11-17(23)22-7-3-4-14(9-22)18(24)13-5-6-16(25-2)15(20)8-13/h5-6,8,10,14H,3-4,7,9,11H2,1-2H3
InChIKeyJPMZTGJAVNBGQX-UHFFFAOYSA-N
MW408.52 g/mol
LogP3.81
Rot. Bonds6

About 1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone

1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone (PubChem CID 45174746) has the molecular formula C19H21FN2O3S2 and a molecular weight of 408.52 g/mol. Its IUPAC name is 1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
PubChem CID45174746
Molecular FormulaC19H21FN2O3S2
Molecular Weight408.52 g/mol
Exact Mass408.10
IUPAC Name1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)C2CCCN(C(=O)CSc3nc(C)cs3)C2)cc1F
InChIInChI=1S/C19H21FN2O3S2/c1-12-10-26-19(21-12)27-11-17(23)22-7-3-4-14(9-22)18(24)13-5-6-16(25-2)15(20)8-13/h5-6,8,10,14H,3-4,7,9,11H2,1-2H3
InChIKeyJPMZTGJAVNBGQX-UHFFFAOYSA-N
XLogP3.81
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone with MolForge

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Related Compounds

1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 56898677
1-[(3R)-3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 26396616
1-[(3S)-3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 26396619
(3,4-dimethoxyphenyl)-[1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl]methanone
CID 45188321
(3-fluoro-4-methoxyphenyl)-[(3R)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]methanone
CID 42189380
[(3R)-1-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-3-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 42095005
1-[2-[(3S)-3-(3-fluoro-4-methoxybenzoyl)piperidine-1-carbonyl]phenyl]ethanone
CID 42527385
[1-(3-ethyl-1-methylpyrazole-5-carbonyl)piperidin-3-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 24819516
1-[(3S)-3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 42362817
3-cyclohexyl-1-[(3R)-3-(3,4-dimethoxybenzoyl)piperidin-1-yl]propan-1-one
CID 42346806
1-(3,5-dimethylpiperidin-1-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 4235369
[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 45209304

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone (CID 45174746) is 1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone is COc1ccc(C(=O)C2CCCN(C(=O)CSc3nc(C)cs3)C2)cc1F.
What is the InChIKey of 1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone?
The InChIKey is JPMZTGJAVNBGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3S2/c1-12-10-26-19(21-12)27-11-17(23)22-7-3-4-14(9-22)18(24)13-5-6-16(25-2)15(20)8-13/h5-6,8,10,14H,3-4,7,9,11H2,1-2H3.
What are the key properties of 1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone?
1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone has a molecular weight of 408.52 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 45174746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).