3-[1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one

C23H31N5O3 — CID 42512112

IUPAC3-[1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCc1nonc1CC(=O)N1CCC(CCC(=O)N2CCN(c3ccccc3)CC2)CC1
InChIInChI=1S/C23H31N5O3/c1-18-21(25-31-24-18)17-23(30)27-11-9-19(10-12-27)7-8-22(29)28-15-13-26(14-16-28)20-5-3-2-4-6-20/h2-6,19H,7-17H2,1H3
InChIKeyHMSHVOIWFJHLNP-UHFFFAOYSA-N
MW425.53 g/mol
LogP2.29
Rot. Bonds6

About 3-[1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one

3-[1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one (PubChem CID 42512112) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 3-[1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
PubChem CID42512112
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name3-[1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCc1nonc1CC(=O)N1CCC(CCC(=O)N2CCN(c3ccccc3)CC2)CC1
InChIInChI=1S/C23H31N5O3/c1-18-21(25-31-24-18)17-23(30)27-11-9-19(10-12-27)7-8-22(29)28-15-13-26(14-16-28)20-5-3-2-4-6-20/h2-6,19H,7-17H2,1H3
InChIKeyHMSHVOIWFJHLNP-UHFFFAOYSA-N
XLogP2.29
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one (CID 42512112) is 3-[1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one is Cc1nonc1CC(=O)N1CCC(CCC(=O)N2CCN(c3ccccc3)CC2)CC1.
What is the InChIKey of 3-[1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The InChIKey is HMSHVOIWFJHLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-18-21(25-31-24-18)17-23(30)27-11-9-19(10-12-27)7-8-22(29)28-15-13-26(14-16-28)20-5-3-2-4-6-20/h2-6,19H,7-17H2,1H3.
What are the key properties of 3-[1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
3-[1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one has a molecular weight of 425.53 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 42512112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).