2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-1-[(2S)-2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone

C22H28FN3OS — CID 51499509

IUPAC2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-1-[(2S)-2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone
SMILESO=C(Cc1csc(-c2ccccc2F)n1)N1CCCC[C@H]1CN1CCCCC1
InChIInChI=1S/C22H28FN3OS/c23-20-10-3-2-9-19(20)22-24-17(16-28-22)14-21(27)26-13-7-4-8-18(26)15-25-11-5-1-6-12-25/h2-3,9-10,16,18H,1,4-8,11-15H2/t18-/m0/s1
InChIKeyOAECBZPHBAHICE-SFHVURJKSA-N
MW401.55 g/mol
LogP4.36
Rot. Bonds5

About 2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-1-[(2S)-2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone

2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-1-[(2S)-2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone (PubChem CID 51499509) has the molecular formula C22H28FN3OS and a molecular weight of 401.55 g/mol. Its IUPAC name is 2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-1-[(2S)-2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-1-[(2S)-2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone
PubChem CID51499509
Molecular FormulaC22H28FN3OS
Molecular Weight401.55 g/mol
Exact Mass401.19
IUPAC Name2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-1-[(2S)-2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone
SMILESO=C(Cc1csc(-c2ccccc2F)n1)N1CCCC[C@H]1CN1CCCCC1
InChIInChI=1S/C22H28FN3OS/c23-20-10-3-2-9-19(20)22-24-17(16-28-22)14-21(27)26-13-7-4-8-18(26)15-25-11-5-1-6-12-25/h2-3,9-10,16,18H,1,4-8,11-15H2/t18-/m0/s1
InChIKeyOAECBZPHBAHICE-SFHVURJKSA-N
XLogP4.36
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-1-[(2S)-2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid
CID 42652441
(3S)-1-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid
CID 29136132
2-(2-methyl-1,3-thiazol-4-yl)-1-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 56778842
1-[2-(aminomethyl)piperidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride
CID 119468149
1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperidine-2-carboxylic acid
CID 119175967
2-(2-amino-1,3-thiazol-4-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116634520
1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 14810975
1-[2-(aminomethyl)piperidin-1-yl]-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethanone
CID 119469802
2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 16677625
(2S)-1-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]piperidine-2-carboxylic acid
CID 129415522
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride
CID 119632087
1-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid
CID 167911729

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-1-[(2S)-2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-1-[(2S)-2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone (CID 51499509) is 2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-1-[(2S)-2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-1-[(2S)-2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-1-[(2S)-2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone is O=C(Cc1csc(-c2ccccc2F)n1)N1CCCC[C@H]1CN1CCCCC1.
What is the InChIKey of 2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-1-[(2S)-2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone?
The InChIKey is OAECBZPHBAHICE-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28FN3OS/c23-20-10-3-2-9-19(20)22-24-17(16-28-22)14-21(27)26-13-7-4-8-18(26)15-25-11-5-1-6-12-25/h2-3,9-10,16,18H,1,4-8,11-15H2/t18-/m0/s1.
What are the key properties of 2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-1-[(2S)-2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone?
2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-1-[(2S)-2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone has a molecular weight of 401.55 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]-1-[(2S)-2-(piperidin-1-ylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 51499509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).