3-[3-[(4-butanoylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-cyclohexyl-N-methylpropanamide

C21H35N5O3 — CID 46278442

IUPAC3-[3-[(4-butanoylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-cyclohexyl-N-methylpropanamide
SMILESCCCC(=O)N1CCN(Cc2noc(CCC(=O)N(C)C3CCCCC3)n2)CC1
InChIInChI=1S/C21H35N5O3/c1-3-7-21(28)26-14-12-25(13-15-26)16-18-22-19(29-23-18)10-11-20(27)24(2)17-8-5-4-6-9-17/h17H,3-16H2,1-2H3
InChIKeyQBMAPZWFLNNLQL-UHFFFAOYSA-N
MW405.54 g/mol
LogP2.24
Rot. Bonds8

About 3-[3-[(4-butanoylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-cyclohexyl-N-methylpropanamide

3-[3-[(4-butanoylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-cyclohexyl-N-methylpropanamide (PubChem CID 46278442) has the molecular formula C21H35N5O3 and a molecular weight of 405.54 g/mol. Its IUPAC name is 3-[3-[(4-butanoylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-cyclohexyl-N-methylpropanamide.

Molecular Properties

Compound Name3-[3-[(4-butanoylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-cyclohexyl-N-methylpropanamide
PubChem CID46278442
Molecular FormulaC21H35N5O3
Molecular Weight405.54 g/mol
Exact Mass405.27
IUPAC Name3-[3-[(4-butanoylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-cyclohexyl-N-methylpropanamide
SMILESCCCC(=O)N1CCN(Cc2noc(CCC(=O)N(C)C3CCCCC3)n2)CC1
InChIInChI=1S/C21H35N5O3/c1-3-7-21(28)26-14-12-25(13-15-26)16-18-22-19(29-23-18)10-11-20(27)24(2)17-8-5-4-6-9-17/h17H,3-16H2,1-2H3
InChIKeyQBMAPZWFLNNLQL-UHFFFAOYSA-N
XLogP2.24
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-butanoylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-cyclohexyl-N-methylpropanamide?
The IUPAC name of 3-[3-[(4-butanoylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-cyclohexyl-N-methylpropanamide (CID 46278442) is 3-[3-[(4-butanoylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-cyclohexyl-N-methylpropanamide.
What is the SMILES notation for 3-[3-[(4-butanoylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-cyclohexyl-N-methylpropanamide?
The canonical SMILES for 3-[3-[(4-butanoylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-cyclohexyl-N-methylpropanamide is CCCC(=O)N1CCN(Cc2noc(CCC(=O)N(C)C3CCCCC3)n2)CC1.
What is the InChIKey of 3-[3-[(4-butanoylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-cyclohexyl-N-methylpropanamide?
The InChIKey is QBMAPZWFLNNLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O3/c1-3-7-21(28)26-14-12-25(13-15-26)16-18-22-19(29-23-18)10-11-20(27)24(2)17-8-5-4-6-9-17/h17H,3-16H2,1-2H3.
What are the key properties of 3-[3-[(4-butanoylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-cyclohexyl-N-methylpropanamide?
3-[3-[(4-butanoylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-cyclohexyl-N-methylpropanamide has a molecular weight of 405.54 g/mol, XLogP of 2.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-butanoylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-N-cyclohexyl-N-methylpropanamide is sourced from PubChem (CID 46278442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).