[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone

C17H23N6O2+ — CID 9463055

IUPAC[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
SMILESO=C(c1cccc(-n2cnnn2)c1)N1CC[NH+](C[C@@H]2CCCO2)CC1
InChIInChI=1S/C17H22N6O2/c24-17(14-3-1-4-15(11-14)23-13-18-19-20-23)22-8-6-21(7-9-22)12-16-5-2-10-25-16/h1,3-4,11,13,16H,2,5-10,12H2/p+1/t16-/m0/s1
InChIKeyXMKRZSOZLKTBJE-INIZCTEOSA-O
MW343.41 g/mol
LogP-0.82
Rot. Bonds4

About [4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone

[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone (PubChem CID 9463055) has the molecular formula C17H23N6O2+ and a molecular weight of 343.41 g/mol. Its IUPAC name is [4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
PubChem CID9463055
Molecular FormulaC17H23N6O2+
Molecular Weight343.41 g/mol
Exact Mass343.19
IUPAC Name[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
SMILESO=C(c1cccc(-n2cnnn2)c1)N1CC[NH+](C[C@@H]2CCCO2)CC1
InChIInChI=1S/C17H22N6O2/c24-17(14-3-1-4-15(11-14)23-13-18-19-20-23)22-8-6-21(7-9-22)12-16-5-2-10-25-16/h1,3-4,11,13,16H,2,5-10,12H2/p+1/t16-/m0/s1
InChIKeyXMKRZSOZLKTBJE-INIZCTEOSA-O
XLogP-0.82
TPSA77.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-cyclopentylpiperazin-1-yl)-[3-(tetrazol-1-yl)phenyl]methanone
CID 128927605
[(2R)-2-methylmorpholin-4-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 94017586
(3-hydroxypiperidin-1-yl)-[3-(tetrazol-1-yl)phenyl]methanone
CID 110881986
N-[2-(dimethylamino)ethyl]-N-[[(2R)-oxolan-2-yl]methyl]-3-(tetrazol-1-yl)benzamide
CID 95303165
(3S)-1-[3-(tetrazol-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 119113704
[3-(methylamino)piperidin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 119490146
1H-indazol-3-yl-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]methanone
CID 9463048
[3-(tetrazol-1-yl)phenyl]-[(3R)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
CID 129417243
[(3R)-3-methylpiperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 166233275
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 51292540
(4-pyrimidin-2-ylpiperazin-1-yl)-[3-(tetrazol-1-yl)phenyl]methanone
CID 26519874
(7-phenyl-1,4-thiazepan-4-yl)-[3-(tetrazol-1-yl)phenyl]methanone
CID 90629300

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone?
The IUPAC name of [4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone (CID 9463055) is [4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone.
What is the SMILES notation for [4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone?
The canonical SMILES for [4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone is O=C(c1cccc(-n2cnnn2)c1)N1CC[NH+](C[C@@H]2CCCO2)CC1.
What is the InChIKey of [4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone?
The InChIKey is XMKRZSOZLKTBJE-INIZCTEOSA-O. The full InChI is InChI=1S/C17H22N6O2/c24-17(14-3-1-4-15(11-14)23-13-18-19-20-23)22-8-6-21(7-9-22)12-16-5-2-10-25-16/h1,3-4,11,13,16H,2,5-10,12H2/p+1/t16-/m0/s1.
What are the key properties of [4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone?
[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone has a molecular weight of 343.41 g/mol, XLogP of -0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone is sourced from PubChem (CID 9463055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).