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

C20H22N6O2S — CID 160562966

IUPAC2-[4-[(3R,4R)-3-amino-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[3-amino-6-(1,3-thiazol-2-yl)-2-pyridinyl]ethanone
SMILESNc1ccc(-c2nccs2)nc1C(=O)Cc1cnccc1N1CC[C@@H](O)[C@H](N)C1
InChIInChI=1S/C20H22N6O2S/c21-13-1-2-15(20-24-6-8-29-20)25-19(13)18(28)9-12-10-23-5-3-16(12)26-7-4-17(27)14(22)11-26/h1-3,5-6,8,10,14,17,27H,4,7,9,11,21-22H2/t14-,17-/m1/s1
InChIKeyQZODRWGUYXXFJF-RHSMWYFYSA-N
MW410.50 g/mol
LogP1.51
Rot. Bonds5

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

2-[4-[(3R,4R)-3-amino-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[3-amino-6-(1,3-thiazol-2-yl)-2-pyridinyl]ethanone (PubChem CID 160562966) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-[4-[(3R,4R)-3-amino-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[3-amino-6-(1,3-thiazol-2-yl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[4-[(3R,4R)-3-amino-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[3-amino-6-(1,3-thiazol-2-yl)-2-pyridinyl]ethanone
PubChem CID160562966
Molecular FormulaC20H22N6O2S
Molecular Weight410.50 g/mol
Exact Mass410.15
IUPAC Name2-[4-[(3R,4R)-3-amino-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[3-amino-6-(1,3-thiazol-2-yl)-2-pyridinyl]ethanone
SMILESNc1ccc(-c2nccs2)nc1C(=O)Cc1cnccc1N1CC[C@@H](O)[C@H](N)C1
InChIInChI=1S/C20H22N6O2S/c21-13-1-2-15(20-24-6-8-29-20)25-19(13)18(28)9-12-10-23-5-3-16(12)26-7-4-17(27)14(22)11-26/h1-3,5-6,8,10,14,17,27H,4,7,9,11,21-22H2/t14-,17-/m1/s1
InChIKeyQZODRWGUYXXFJF-RHSMWYFYSA-N
XLogP1.51
TPSA131.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R,4R)-3-amino-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[3-amino-6-(1,3-thiazol-2-yl)-2-pyridinyl]ethanone?
The IUPAC name of 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) is 2-[4-[(3R,4R)-3-amino-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[3-amino-6-(1,3-thiazol-2-yl)-2-pyridinyl]ethanone.
What is the SMILES notation for 2-[4-[(3R,4R)-3-amino-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[3-amino-6-(1,3-thiazol-2-yl)-2-pyridinyl]ethanone?
The canonical SMILES for 2-[4-[(3R,4R)-3-amino-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[3-amino-6-(1,3-thiazol-2-yl)-2-pyridinyl]ethanone is Nc1ccc(-c2nccs2)nc1C(=O)Cc1cnccc1N1CC[C@@H](O)[C@H](N)C1.
What is the InChIKey of 2-[4-[(3R,4R)-3-amino-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[3-amino-6-(1,3-thiazol-2-yl)-2-pyridinyl]ethanone?
The InChIKey is QZODRWGUYXXFJF-RHSMWYFYSA-N. The full InChI is InChI=1S/C20H22N6O2S/c21-13-1-2-15(20-24-6-8-29-20)25-19(13)18(28)9-12-10-23-5-3-16(12)26-7-4-17(27)14(22)11-26/h1-3,5-6,8,10,14,17,27H,4,7,9,11,21-22H2/t14-,17-/m1/s1.
What are the key properties of 2-[4-[(3R,4R)-3-amino-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[3-amino-6-(1,3-thiazol-2-yl)-2-pyridinyl]ethanone?
2-[4-[(3R,4R)-3-amino-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[3-amino-6-(1,3-thiazol-2-yl)-2-pyridinyl]ethanone has a molecular weight of 410.50 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R,4R)-3-amino-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[3-amino-6-(1,3-thiazol-2-yl)-2-pyridinyl]ethanone is sourced from PubChem (CID 160562966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).