ethyl 4-[(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]piperazin-4-ium-1-carboxylate

C18H25N4O3+ — CID 8544399

IUPACethyl 4-[(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+]([C@@H](C)c2nnc(-c3cccc(C)c3)o2)CC1
InChIInChI=1S/C18H24N4O3/c1-4-24-18(23)22-10-8-21(9-11-22)14(3)16-19-20-17(25-16)15-7-5-6-13(2)12-15/h5-7,12,14H,4,8-11H2,1-3H3/p+1/t14-/m0/s1
InChIKeyNRGWUPDVDGENML-AWEZNQCLSA-O
MW345.42 g/mol
LogP1.46
Rot. Bonds4

About ethyl 4-[(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]piperazin-4-ium-1-carboxylate

ethyl 4-[(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]piperazin-4-ium-1-carboxylate (PubChem CID 8544399) has the molecular formula C18H25N4O3+ and a molecular weight of 345.42 g/mol. Its IUPAC name is ethyl 4-[(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]piperazin-4-ium-1-carboxylate
PubChem CID8544399
Molecular FormulaC18H25N4O3+
Molecular Weight345.42 g/mol
Exact Mass345.19
IUPAC Nameethyl 4-[(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+]([C@@H](C)c2nnc(-c3cccc(C)c3)o2)CC1
InChIInChI=1S/C18H24N4O3/c1-4-24-18(23)22-10-8-21(9-11-22)14(3)16-19-20-17(25-16)15-7-5-6-13(2)12-15/h5-7,12,14H,4,8-11H2,1-3H3/p+1/t14-/m0/s1
InChIKeyNRGWUPDVDGENML-AWEZNQCLSA-O
XLogP1.46
TPSA72.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]piperazin-4-ium-1-carboxylate with MolForge

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Related Compounds

2-(3-methylphenyl)-5-[(1R)-1-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3,4-oxadiazole
CID 8595357
2-(3-methylphenyl)-5-[(1R)-1-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3,4-oxadiazole
CID 8615854
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethanol
CID 66596920
2-[(1S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 8559359
[4-[(1R)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]piperazin-1-yl]-phenylmethanone
CID 8597061
N-ethyl-2-[ethyl-[(1R)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]amino]acetamide
CID 8683321
2-[(1S)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 9127251
2-[(1S)-1-chloroethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 7129414
N-(4-methylphenyl)-2-[4-[1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]piperazin-1-yl]acetamide
CID 45281562
2-(dichloromethyl)-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 43913057
N-tert-butyl-2-[methyl-[(1R)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]amino]acetamide
CID 8768310
[2-(tert-butylamino)-2-oxoethyl]-methyl-[(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium
CID 8768311

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]piperazin-4-ium-1-carboxylate (CID 8544399) is ethyl 4-[(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+]([C@@H](C)c2nnc(-c3cccc(C)c3)o2)CC1.
What is the InChIKey of ethyl 4-[(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]piperazin-4-ium-1-carboxylate?
The InChIKey is NRGWUPDVDGENML-AWEZNQCLSA-O. The full InChI is InChI=1S/C18H24N4O3/c1-4-24-18(23)22-10-8-21(9-11-22)14(3)16-19-20-17(25-16)15-7-5-6-13(2)12-15/h5-7,12,14H,4,8-11H2,1-3H3/p+1/t14-/m0/s1.
What are the key properties of ethyl 4-[(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]piperazin-4-ium-1-carboxylate?
ethyl 4-[(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]piperazin-4-ium-1-carboxylate has a molecular weight of 345.42 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 8544399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).