1-(4-fluorophenyl)-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium

C20H26FN6S+ — CID 7389574

IUPAC1-(4-fluorophenyl)-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium
SMILESCC(C)[C@@H](c1nnnn1Cc1cccs1)[NH+]1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H25FN6S/c1-15(2)19(20-22-23-24-27(20)14-18-4-3-13-28-18)26-11-9-25(10-12-26)17-7-5-16(21)6-8-17/h3-8,13,15,19H,9-12,14H2,1-2H3/p+1/t19-/m0/s1
InChIKeySCYSTUUKYYYKMI-IBGZPJMESA-O
MW401.54 g/mol
LogP2.02
Rot. Bonds6

About 1-(4-fluorophenyl)-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium

1-(4-fluorophenyl)-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium (PubChem CID 7389574) has the molecular formula C20H26FN6S+ and a molecular weight of 401.54 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium
PubChem CID7389574
Molecular FormulaC20H26FN6S+
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC Name1-(4-fluorophenyl)-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium
SMILESCC(C)[C@@H](c1nnnn1Cc1cccs1)[NH+]1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H25FN6S/c1-15(2)19(20-22-23-24-27(20)14-18-4-3-13-28-18)26-11-9-25(10-12-26)17-7-5-16(21)6-8-17/h3-8,13,15,19H,9-12,14H2,1-2H3/p+1/t19-/m0/s1
InChIKeySCYSTUUKYYYKMI-IBGZPJMESA-O
XLogP2.02
TPSA51.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(4-fluorophenyl)-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium with MolForge

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Related Compounds

1-(4-fluorophenyl)-4-[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium
CID 7389249
1-(3-chlorophenyl)-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium
CID 7389571
1-(4-fluorophenyl)-4-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium
CID 7389357
1-(4-fluorophenyl)-4-[(R)-(4-methylphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 1448409
1-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7389259
1-benzyl-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine-1,4-diium
CID 7397082
1-[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7389362
1-(2,5-dimethylphenyl)-4-[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-2-methylpropyl]piperazin-4-ium
CID 7389239
1-[(1S)-3-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine
CID 1447737
1-[(S)-(4-methylphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine
CID 1448401
1-(4-fluorophenyl)-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine
CID 1438452
2-[(1S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 9028046

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium?
The IUPAC name of 1-(4-fluorophenyl)-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium (CID 7389574) is 1-(4-fluorophenyl)-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium?
The canonical SMILES for 1-(4-fluorophenyl)-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium is CC(C)[C@@H](c1nnnn1Cc1cccs1)[NH+]1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium?
The InChIKey is SCYSTUUKYYYKMI-IBGZPJMESA-O. The full InChI is InChI=1S/C20H25FN6S/c1-15(2)19(20-22-23-24-27(20)14-18-4-3-13-28-18)26-11-9-25(10-12-26)17-7-5-16(21)6-8-17/h3-8,13,15,19H,9-12,14H2,1-2H3/p+1/t19-/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium?
1-(4-fluorophenyl)-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium has a molecular weight of 401.54 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium is sourced from PubChem (CID 7389574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).