4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide

C25H38N4O4 — CID 24989778

IUPAC4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide
SMILESCc1cc(OCCCC2CCN(c3nc(C(C)(C)C)no3)CC2)ccc1C(=O)N[C@H](C)CO
InChIInChI=1S/C25H38N4O4/c1-17-15-20(8-9-21(17)22(31)26-18(2)16-30)32-14-6-7-19-10-12-29(13-11-19)24-27-23(28-33-24)25(3,4)5/h8-9,15,18-19,30H,6-7,10-14,16H2,1-5H3,(H,26,31)/t18-/m1/s1
InChIKeyRBSANYVNLXJCAK-GOSISDBHSA-N
MW458.60 g/mol
LogP3.86
Rot. Bonds9

About 4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide

4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide (PubChem CID 24989778) has the molecular formula C25H38N4O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is 4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound Name4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide
PubChem CID24989778
Molecular FormulaC25H38N4O4
Molecular Weight458.60 g/mol
Exact Mass458.29
IUPAC Name4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide
SMILESCc1cc(OCCCC2CCN(c3nc(C(C)(C)C)no3)CC2)ccc1C(=O)N[C@H](C)CO
InChIInChI=1S/C25H38N4O4/c1-17-15-20(8-9-21(17)22(31)26-18(2)16-30)32-14-6-7-19-10-12-29(13-11-19)24-27-23(28-33-24)25(3,4)5/h8-9,15,18-19,30H,6-7,10-14,16H2,1-5H3,(H,26,31)/t18-/m1/s1
InChIKeyRBSANYVNLXJCAK-GOSISDBHSA-N
XLogP3.86
TPSA100.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide?
The IUPAC name of 4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide (CID 24989778) is 4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide.
What is the SMILES notation for 4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide?
The canonical SMILES for 4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide is Cc1cc(OCCCC2CCN(c3nc(C(C)(C)C)no3)CC2)ccc1C(=O)N[C@H](C)CO.
What is the InChIKey of 4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide?
The InChIKey is RBSANYVNLXJCAK-GOSISDBHSA-N. The full InChI is InChI=1S/C25H38N4O4/c1-17-15-20(8-9-21(17)22(31)26-18(2)16-30)32-14-6-7-19-10-12-29(13-11-19)24-27-23(28-33-24)25(3,4)5/h8-9,15,18-19,30H,6-7,10-14,16H2,1-5H3,(H,26,31)/t18-/m1/s1.
What are the key properties of 4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide?
4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide has a molecular weight of 458.60 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 24989778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).