1-benzyl-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine-1,4-diium

C21H30N6S+2 — CID 7397082

IUPAC1-benzyl-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine-1,4-diium
SMILESCC(C)[C@@H](c1nnnn1Cc1cccs1)[NH+]1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C21H28N6S/c1-17(2)20(21-22-23-24-27(21)16-19-9-6-14-28-19)26-12-10-25(11-13-26)15-18-7-4-3-5-8-18/h3-9,14,17,20H,10-13,15-16H2,1-2H3/p+2/t20-/m0/s1
InChIKeyUXYMOAUPPPJAHT-FQEVSTJZSA-P
MW398.58 g/mol
LogP0.46
Rot. Bonds7

About 1-benzyl-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine-1,4-diium

1-benzyl-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine-1,4-diium (PubChem CID 7397082) has the molecular formula C21H30N6S+2 and a molecular weight of 398.58 g/mol. Its IUPAC name is 1-benzyl-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-benzyl-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine-1,4-diium
PubChem CID7397082
Molecular FormulaC21H30N6S+2
Molecular Weight398.58 g/mol
Exact Mass398.22
IUPAC Name1-benzyl-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine-1,4-diium
SMILESCC(C)[C@@H](c1nnnn1Cc1cccs1)[NH+]1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C21H28N6S/c1-17(2)20(21-22-23-24-27(21)16-19-9-6-14-28-19)26-12-10-25(11-13-26)15-18-7-4-3-5-8-18/h3-9,14,17,20H,10-13,15-16H2,1-2H3/p+2/t20-/m0/s1
InChIKeyUXYMOAUPPPJAHT-FQEVSTJZSA-P
XLogP0.46
TPSA52.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-benzyl-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine-1,4-diium 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

1-(4-fluorophenyl)-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium
CID 7389574
1-(3-chlorophenyl)-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium
CID 7389571
1-[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-4-(pyridin-3-ylmethyl)piperazine-1,4-diium
CID 7389708
4-benzyl-1-[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]piperidin-1-ium
CID 7140417
1,4-bis[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 98111414
1-cyclopentyl-4-[(R)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine-1,4-diium
CID 7205379
4-[(1R)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]thiomorpholin-4-ium
CID 7390833
4-[(S)-(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]morpholin-4-ium
CID 7140876
1-ethyl-4-[(1R)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine
CID 1447705
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]piperazine-1,4-diium
CID 7391473
1-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine
CID 1447737
1-benzyl-4-[(S)-(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 1448470

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine-1,4-diium?
The IUPAC name of 1-benzyl-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine-1,4-diium (CID 7397082) is 1-benzyl-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine-1,4-diium.
What is the SMILES notation for 1-benzyl-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine-1,4-diium?
The canonical SMILES for 1-benzyl-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine-1,4-diium is CC(C)[C@@H](c1nnnn1Cc1cccs1)[NH+]1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine-1,4-diium?
The InChIKey is UXYMOAUPPPJAHT-FQEVSTJZSA-P. The full InChI is InChI=1S/C21H28N6S/c1-17(2)20(21-22-23-24-27(21)16-19-9-6-14-28-19)26-12-10-25(11-13-26)15-18-7-4-3-5-8-18/h3-9,14,17,20H,10-13,15-16H2,1-2H3/p+2/t20-/m0/s1.
What are the key properties of 1-benzyl-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine-1,4-diium?
1-benzyl-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine-1,4-diium has a molecular weight of 398.58 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine-1,4-diium is sourced from PubChem (CID 7397082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).