N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

C25H31N5O2 — CID 3239454

IUPACN-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCc1ccc(-c2noc(CCC(=O)NCCN3CCN(Cc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C25H31N5O2/c1-20-7-9-22(10-8-20)25-27-24(32-28-25)12-11-23(31)26-13-14-29-15-17-30(18-16-29)19-21-5-3-2-4-6-21/h2-10H,11-19H2,1H3,(H,26,31)
InChIKeyROVVYVHPFBDPLO-UHFFFAOYSA-N
MW433.56 g/mol
LogP2.91
Rot. Bonds9

About N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 3239454) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID3239454
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCc1ccc(-c2noc(CCC(=O)NCCN3CCN(Cc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C25H31N5O2/c1-20-7-9-22(10-8-20)25-27-24(32-28-25)12-11-23(31)26-13-14-29-15-17-30(18-16-29)19-21-5-3-2-4-6-21/h2-10H,11-19H2,1H3,(H,26,31)
InChIKeyROVVYVHPFBDPLO-UHFFFAOYSA-N
XLogP2.91
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide (CID 3239454) is N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide is Cc1ccc(-c2noc(CCC(=O)NCCN3CCN(Cc4ccccc4)CC3)n2)cc1.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is ROVVYVHPFBDPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-20-7-9-22(10-8-20)25-27-24(32-28-25)12-11-23(31)26-13-14-29-15-17-30(18-16-29)19-21-5-3-2-4-6-21/h2-10H,11-19H2,1H3,(H,26,31).
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 433.56 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 3239454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).