2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-1-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]ethanone

C21H21FN4OS — CID 147999209

IUPAC2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-1-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]ethanone
SMILESN[C@H]1CCCN(c2ccncc2CC(=O)c2csc(-c3ccccc3F)n2)C1
InChIInChI=1S/C21H21FN4OS/c22-17-6-2-1-5-16(17)21-25-18(13-28-21)20(27)10-14-11-24-8-7-19(14)26-9-3-4-15(23)12-26/h1-2,5-8,11,13,15H,3-4,9-10,12,23H2/t15-/m0/s1
InChIKeyIWPHSTFIQKVETH-HNNXBMFYSA-N
MW396.49 g/mol
LogP3.70
Rot. Bonds5

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

2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-1-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]ethanone (PubChem CID 147999209) has the molecular formula C21H21FN4OS and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-1-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-1-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]ethanone
PubChem CID147999209
Molecular FormulaC21H21FN4OS
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC Name2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-1-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]ethanone
SMILESN[C@H]1CCCN(c2ccncc2CC(=O)c2csc(-c3ccccc3F)n2)C1
InChIInChI=1S/C21H21FN4OS/c22-17-6-2-1-5-16(17)21-25-18(13-28-21)20(27)10-14-11-24-8-7-19(14)26-9-3-4-15(23)12-26/h1-2,5-8,11,13,15H,3-4,9-10,12,23H2/t15-/m0/s1
InChIKeyIWPHSTFIQKVETH-HNNXBMFYSA-N
XLogP3.70
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-1-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-1-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]ethanone (CID 147999209) is 2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-1-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-1-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-1-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]ethanone is N[C@H]1CCCN(c2ccncc2CC(=O)c2csc(-c3ccccc3F)n2)C1.
What is the InChIKey of 2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-1-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]ethanone?
The InChIKey is IWPHSTFIQKVETH-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21FN4OS/c22-17-6-2-1-5-16(17)21-25-18(13-28-21)20(27)10-14-11-24-8-7-19(14)26-9-3-4-15(23)12-26/h1-2,5-8,11,13,15H,3-4,9-10,12,23H2/t15-/m0/s1.
What are the key properties of 2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-1-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]ethanone?
2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-1-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]ethanone has a molecular weight of 396.49 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-1-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 147999209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).