[(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

C18H22N6O3S — CID 121314604

IUPAC[(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
SMILESC[C@@H]1CC[C@@H](c2noc(C(C)(C)O)n2)CN1C(=O)c1ccsc1-n1nccn1
InChIInChI=1S/C18H22N6O3S/c1-11-4-5-12(14-21-17(27-22-14)18(2,3)26)10-23(11)15(25)13-6-9-28-16(13)24-19-7-8-20-24/h6-9,11-12,26H,4-5,10H2,1-3H3/t11-,12-/m1/s1
InChIKeyQVKTUUIDPKSFBE-VXGBXAGGSA-N
MW402.48 g/mol
LogP2.35
Rot. Bonds4

About [(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

[(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 (PubChem CID 121314604) has the molecular formula C18H22N6O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID121314604
Molecular FormulaC18H22N6O3S
Molecular Weight402.48 g/mol
Exact Mass402.15
IUPAC Name[(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
SMILESC[C@@H]1CC[C@@H](c2noc(C(C)(C)O)n2)CN1C(=O)c1ccsc1-n1nccn1
InChIInChI=1S/C18H22N6O3S/c1-11-4-5-12(14-21-17(27-22-14)18(2,3)26)10-23(11)15(25)13-6-9-28-16(13)24-19-7-8-20-24/h6-9,11-12,26H,4-5,10H2,1-3H3/t11-,12-/m1/s1
InChIKeyQVKTUUIDPKSFBE-VXGBXAGGSA-N
XLogP2.35
TPSA110.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@H]1CC[C@@H](c2noc(C(C)(C)O)n2)CN1C(=O)c1ccsc1-n1nccn1.
What is the InChIKey of [(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?
The InChIKey is QVKTUUIDPKSFBE-VXGBXAGGSA-N. The full InChI is InChI=1S/C18H22N6O3S/c1-11-4-5-12(14-21-17(27-22-14)18(2,3)26)10-23(11)15(25)13-6-9-28-16(13)24-19-7-8-20-24/h6-9,11-12,26H,4-5,10H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 402.48 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 121314604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).