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

C22H26N4O3S — CID 86281702

IUPAC[(2R,5R)-5-[3-(2-hydroxypropan-2-yl)phenoxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2cccc(C(C)(C)O)c2)CN1C(=O)c1ccsc1-n1nccn1
InChIInChI=1S/C22H26N4O3S/c1-15-7-8-18(29-17-6-4-5-16(13-17)22(2,3)28)14-25(15)20(27)19-9-12-30-21(19)26-23-10-11-24-26/h4-6,9-13,15,18,28H,7-8,14H2,1-3H3/t15-,18-/m1/s1
InChIKeyIIKAAFYWTYDVHM-CRAIPNDOSA-N
MW426.54 g/mol
LogP3.63
Rot. Bonds5

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

[(2R,5R)-5-[3-(2-hydroxypropan-2-yl)phenoxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone (PubChem CID 86281702) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is [(2R,5R)-5-[3-(2-hydroxypropan-2-yl)phenoxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone.

Molecular Properties

Compound Name[(2R,5R)-5-[3-(2-hydroxypropan-2-yl)phenoxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone
PubChem CID86281702
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name[(2R,5R)-5-[3-(2-hydroxypropan-2-yl)phenoxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2cccc(C(C)(C)O)c2)CN1C(=O)c1ccsc1-n1nccn1
InChIInChI=1S/C22H26N4O3S/c1-15-7-8-18(29-17-6-4-5-16(13-17)22(2,3)28)14-25(15)20(27)19-9-12-30-21(19)26-23-10-11-24-26/h4-6,9-13,15,18,28H,7-8,14H2,1-3H3/t15-,18-/m1/s1
InChIKeyIIKAAFYWTYDVHM-CRAIPNDOSA-N
XLogP3.63
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone
CID 121314604
[5-[(4-cyclopropyloxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 123930986
N-methoxy-N-methyl-3-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxybenzamide
CID 118920915
[(2R,5R)-2-methyl-5-thieno[3,2-b]pyridin-7-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 46212674
[(2R,5R)-2-methyl-5-[[4-(oxetan-3-yloxy)-2-pyridinyl]oxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 78325001
[2-methyl-5-[(6-methyl-2-pyridinyl)oxy]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 46212820
[(2R,5R)-5-(2-bromo-3-methoxyphenoxy)-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121267920
[(2R,5R)-5-[(4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[4-(triazol-2-yl)-3-pyridinyl]methanone
CID 78324920
[(3R)-3-[(4-methoxy-2-pyridinyl)oxy]piperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone
CID 144697968
(5-fluoro-2-pyrimidin-2-ylphenyl)-[(2R,5R)-5-[[3-(2-hydroxypropan-2-yl)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]methanone
CID 87054963
[(2R,5R)-5-[[3-[(1S)-1-hydroxypropyl]-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 87055212
[(2R,5R)-5-[[3-[(1R)-1-hydroxypropyl]-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 87055211

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[3-(2-hydroxypropan-2-yl)phenoxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone?
The IUPAC name of [(2R,5R)-5-[3-(2-hydroxypropan-2-yl)phenoxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone (CID 86281702) is [(2R,5R)-5-[3-(2-hydroxypropan-2-yl)phenoxy]-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)phenoxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone?
The canonical SMILES for [(2R,5R)-5-[3-(2-hydroxypropan-2-yl)phenoxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone is C[C@@H]1CC[C@@H](Oc2cccc(C(C)(C)O)c2)CN1C(=O)c1ccsc1-n1nccn1.
What is the InChIKey of [(2R,5R)-5-[3-(2-hydroxypropan-2-yl)phenoxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone?
The InChIKey is IIKAAFYWTYDVHM-CRAIPNDOSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-15-7-8-18(29-17-6-4-5-16(13-17)22(2,3)28)14-25(15)20(27)19-9-12-30-21(19)26-23-10-11-24-26/h4-6,9-13,15,18,28H,7-8,14H2,1-3H3/t15-,18-/m1/s1.
What are the key properties of [(2R,5R)-5-[3-(2-hydroxypropan-2-yl)phenoxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone?
[(2R,5R)-5-[3-(2-hydroxypropan-2-yl)phenoxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone has a molecular weight of 426.54 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[3-(2-hydroxypropan-2-yl)phenoxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)thiophen-3-yl]methanone is sourced from PubChem (CID 86281702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).