2-[4-[(3S,4S)-3-amino-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone

C21H20F2N4O2S — CID 159034664

IUPAC2-[4-[(3S,4S)-3-amino-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone
SMILESN[C@H]1CN(c2ccncc2CC(=O)c2csc(-c3c(F)cccc3F)n2)CC[C@@H]1O
InChIInChI=1S/C21H20F2N4O2S/c22-13-2-1-3-14(23)20(13)21-26-16(11-30-21)19(29)8-12-9-25-6-4-17(12)27-7-5-18(28)15(24)10-27/h1-4,6,9,11,15,18,28H,5,7-8,10,24H2/t15-,18-/m0/s1
InChIKeyJVHUBXYNLJFCIY-YJBOKZPZSA-N
MW430.48 g/mol
LogP2.81
Rot. Bonds5

About 2-[4-[(3S,4S)-3-amino-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone

2-[4-[(3S,4S)-3-amino-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone (PubChem CID 159034664) has the molecular formula C21H20F2N4O2S and a molecular weight of 430.48 g/mol. Its IUPAC name is 2-[4-[(3S,4S)-3-amino-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name2-[4-[(3S,4S)-3-amino-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone
PubChem CID159034664
Molecular FormulaC21H20F2N4O2S
Molecular Weight430.48 g/mol
Exact Mass430.13
IUPAC Name2-[4-[(3S,4S)-3-amino-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone
SMILESN[C@H]1CN(c2ccncc2CC(=O)c2csc(-c3c(F)cccc3F)n2)CC[C@@H]1O
InChIInChI=1S/C21H20F2N4O2S/c22-13-2-1-3-14(23)20(13)21-26-16(11-30-21)19(29)8-12-9-25-6-4-17(12)27-7-5-18(28)15(24)10-27/h1-4,6,9,11,15,18,28H,5,7-8,10,24H2/t15-,18-/m0/s1
InChIKeyJVHUBXYNLJFCIY-YJBOKZPZSA-N
XLogP2.81
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-1-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]ethanone
CID 147999209
1-[5-amino-2-(2,6-difluorophenyl)pyrimidin-4-yl]-2-[4-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-3-pyridinyl]ethanone
CID 159989441
2-[4-[(3R,4R)-3-amino-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[3-amino-6-(1,3-thiazol-2-yl)-2-pyridinyl]ethanone
CID 160562966
1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone
CID 147319320
2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)thieno[3,2-b]pyridin-5-yl]ethanone
CID 160517486
2-[3-amino-2-[2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]acetyl]quinolin-7-yl]-3-fluorobenzamide
CID 161025500
2-[5-[(2R,5S,6R)-5-amino-6-fluorooxepan-2-yl]-1H-pyrazol-4-yl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone
CID 147064321
N-[3-(4-aminopiperidine-1-carbonyl)-4-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 177371019
2-[4-[3-amino-5-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-3-fluoro-2-pyridinyl]ethanone
CID 159639493
2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[5-fluoro-6-(2,4,6-trifluorophenyl)-2-pyridinyl]ethanone
CID 161192057
1-[3-amino-6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]ethanone
CID 147214732
2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[6-(2,6-difluoro-3-methoxyphenyl)-5-fluoro-2-pyridinyl]ethanone
CID 159713818

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S,4S)-3-amino-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 2-[4-[(3S,4S)-3-amino-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone (CID 159034664) is 2-[4-[(3S,4S)-3-amino-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 2-[4-[(3S,4S)-3-amino-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 2-[4-[(3S,4S)-3-amino-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone is N[C@H]1CN(c2ccncc2CC(=O)c2csc(-c3c(F)cccc3F)n2)CC[C@@H]1O.
What is the InChIKey of 2-[4-[(3S,4S)-3-amino-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone?
The InChIKey is JVHUBXYNLJFCIY-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H20F2N4O2S/c22-13-2-1-3-14(23)20(13)21-26-16(11-30-21)19(29)8-12-9-25-6-4-17(12)27-7-5-18(28)15(24)10-27/h1-4,6,9,11,15,18,28H,5,7-8,10,24H2/t15-,18-/m0/s1.
What are the key properties of 2-[4-[(3S,4S)-3-amino-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone?
2-[4-[(3S,4S)-3-amino-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone has a molecular weight of 430.48 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S,4S)-3-amino-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 159034664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).