[(2R,5R)-2-methyl-5-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C22H21N5O2S — CID 46212674

IUPAC[(2R,5R)-2-methyl-5-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2ccnc3ccsc23)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C22H21N5O2S/c1-15-6-7-16(29-20-8-10-23-18-9-13-30-21(18)20)14-26(15)22(28)17-4-2-3-5-19(17)27-24-11-12-25-27/h2-5,8-13,15-16H,6-7,14H2,1H3/t15-,16-/m1/s1
InChIKeyKSDXLGCTFMPSKP-HZPDHXFCSA-N
MW419.51 g/mol
LogP3.95
Rot. Bonds4

About [(2R,5R)-2-methyl-5-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[(2R,5R)-2-methyl-5-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 46212674) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is [(2R,5R)-2-methyl-5-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-2-methyl-5-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID46212674
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name[(2R,5R)-2-methyl-5-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2ccnc3ccsc23)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C22H21N5O2S/c1-15-6-7-16(29-20-8-10-23-18-9-13-30-21(18)20)14-26(15)22(28)17-4-2-3-5-19(17)27-24-11-12-25-27/h2-5,8-13,15-16H,6-7,14H2,1H3/t15-,16-/m1/s1
InChIKeyKSDXLGCTFMPSKP-HZPDHXFCSA-N
XLogP3.95
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-methyl-5-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,5R)-2-methyl-5-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 46212674) is [(2R,5R)-2-methyl-5-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5R)-2-methyl-5-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5R)-2-methyl-5-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@@H]1CC[C@@H](Oc2ccnc3ccsc23)CN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(2R,5R)-2-methyl-5-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is KSDXLGCTFMPSKP-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-15-6-7-16(29-20-8-10-23-18-9-13-30-21(18)20)14-26(15)22(28)17-4-2-3-5-19(17)27-24-11-12-25-27/h2-5,8-13,15-16H,6-7,14H2,1H3/t15-,16-/m1/s1.
What are the key properties of [(2R,5R)-2-methyl-5-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(2R,5R)-2-methyl-5-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 419.51 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-methyl-5-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 46212674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).