3-methyl-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethyl]butanamide;hydrochloride

C19H28ClN5O2 — CID 120956333

IUPAC3-methyl-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethyl]butanamide;hydrochloride
SMILESCC(C)CC(=O)NC(c1ccccc1)c1nc(C2CNCCN2C)no1.Cl
InChIInChI=1S/C19H27N5O2.ClH/c1-13(2)11-16(25)21-17(14-7-5-4-6-8-14)19-22-18(23-26-19)15-12-20-9-10-24(15)3;/h4-8,13,15,17,20H,9-12H2,1-3H3,(H,21,25);1H
InChIKeyXKZNLBVDLMXHFU-UHFFFAOYSA-N
MW393.92 g/mol
LogP2.32
Rot. Bonds6

About 3-methyl-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethyl]butanamide;hydrochloride

3-methyl-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethyl]butanamide;hydrochloride (PubChem CID 120956333) has the molecular formula C19H28ClN5O2 and a molecular weight of 393.92 g/mol. Its IUPAC name is 3-methyl-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethyl]butanamide;hydrochloride.

Molecular Properties

Compound Name3-methyl-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethyl]butanamide;hydrochloride
PubChem CID120956333
Molecular FormulaC19H28ClN5O2
Molecular Weight393.92 g/mol
Exact Mass393.19
IUPAC Name3-methyl-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethyl]butanamide;hydrochloride
SMILESCC(C)CC(=O)NC(c1ccccc1)c1nc(C2CNCCN2C)no1.Cl
InChIInChI=1S/C19H27N5O2.ClH/c1-13(2)11-16(25)21-17(14-7-5-4-6-8-14)19-22-18(23-26-19)15-12-20-9-10-24(15)3;/h4-8,13,15,17,20H,9-12H2,1-3H3,(H,21,25);1H
InChIKeyXKZNLBVDLMXHFU-UHFFFAOYSA-N
XLogP2.32
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-methyl-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethyl]butanamide;hydrochloride with MolForge

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Related Compounds

N-[2-methyl-1-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propyl]pyridine-2-carboxamide;hydrochloride
CID 120956291
5-[ethoxy(phenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120958661
3-(1-methylpiperazin-2-yl)-5-(1-pyridin-3-ylethyl)-1,2,4-oxadiazole;hydrochloride
CID 120957055
3-methyl-N-[2-methyl-1-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propyl]benzamide;hydrochloride
CID 120959638
5-[1-(3-methylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120958508
N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide;hydrochloride
CID 120956861
5-[1-(3-fluorophenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120961479
5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956253
N-[1-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide;hydrochloride
CID 120959628
3-(1-methylpiperazin-2-yl)-5-[1-(3-propan-2-ylphenoxy)ethyl]-1,2,4-oxadiazole
CID 120960367
N-[2-fluoro-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]-3-methylbutanamide
CID 120961469
2,2,2-trifluoro-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-phenylethanamine;hydrochloride
CID 120957011

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethyl]butanamide;hydrochloride?
The IUPAC name of 3-methyl-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethyl]butanamide;hydrochloride (CID 120956333) is 3-methyl-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethyl]butanamide;hydrochloride.
What is the SMILES notation for 3-methyl-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethyl]butanamide;hydrochloride?
The canonical SMILES for 3-methyl-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethyl]butanamide;hydrochloride is CC(C)CC(=O)NC(c1ccccc1)c1nc(C2CNCCN2C)no1.Cl.
What is the InChIKey of 3-methyl-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethyl]butanamide;hydrochloride?
The InChIKey is XKZNLBVDLMXHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2.ClH/c1-13(2)11-16(25)21-17(14-7-5-4-6-8-14)19-22-18(23-26-19)15-12-20-9-10-24(15)3;/h4-8,13,15,17,20H,9-12H2,1-3H3,(H,21,25);1H.
What are the key properties of 3-methyl-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethyl]butanamide;hydrochloride?
3-methyl-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethyl]butanamide;hydrochloride has a molecular weight of 393.92 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethyl]butanamide;hydrochloride is sourced from PubChem (CID 120956333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).