[(2R,5R)-5-[[3-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone

C21H25N5O3S — CID 86276237

IUPAC[(2R,5R)-5-[[3-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2ncccc2C(C)(C)O)CN1C(=O)c1ccsc1-n1nccn1
InChIInChI=1S/C21H25N5O3S/c1-14-6-7-15(29-18-17(21(2,3)28)5-4-9-22-18)13-25(14)19(27)16-8-12-30-20(16)26-23-10-11-24-26/h4-5,8-12,14-15,28H,6-7,13H2,1-3H3/t14-,15-/m1/s1
InChIKeyPVEGWTCRTFASBO-HUUCEWRRSA-N
MW427.53 g/mol
LogP3.02
Rot. Bonds5

About [(2R,5R)-5-[[3-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone

[(2R,5R)-5-[[3-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone (PubChem CID 86276237) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is [(2R,5R)-5-[[3-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone.

Molecular Properties

Compound Name[(2R,5R)-5-[[3-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone
PubChem CID86276237
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name[(2R,5R)-5-[[3-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2ncccc2C(C)(C)O)CN1C(=O)c1ccsc1-n1nccn1
InChIInChI=1S/C21H25N5O3S/c1-14-6-7-15(29-18-17(21(2,3)28)5-4-9-22-18)13-25(14)19(27)16-8-12-30-20(16)26-23-10-11-24-26/h4-5,8-12,14-15,28H,6-7,13H2,1-3H3/t14-,15-/m1/s1
InChIKeyPVEGWTCRTFASBO-HUUCEWRRSA-N
XLogP3.02
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[[3-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone?
The IUPAC name of [(2R,5R)-5-[[3-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone (CID 86276237) is [(2R,5R)-5-[[3-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone.
What is the SMILES notation for [(2R,5R)-5-[[3-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone?
The canonical SMILES for [(2R,5R)-5-[[3-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone is C[C@@H]1CC[C@@H](Oc2ncccc2C(C)(C)O)CN1C(=O)c1ccsc1-n1nccn1.
What is the InChIKey of [(2R,5R)-5-[[3-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone?
The InChIKey is PVEGWTCRTFASBO-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-14-6-7-15(29-18-17(21(2,3)28)5-4-9-22-18)13-25(14)19(27)16-8-12-30-20(16)26-23-10-11-24-26/h4-5,8-12,14-15,28H,6-7,13H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of [(2R,5R)-5-[[3-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone?
[(2R,5R)-5-[[3-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone has a molecular weight of 427.53 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[[3-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone is sourced from PubChem (CID 86276237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).