1-benzyl-4-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride

C24H26ClFN6S — CID 171668525

IUPAC1-benzyl-4-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride
SMILESCl.Fc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H25FN6S.ClH/c25-21-10-8-20(9-11-21)23(24-26-27-28-31(24)18-22-7-4-16-32-22)30-14-12-29(13-15-30)17-19-5-2-1-3-6-19;/h1-11,16,23H,12-15,17-18H2;1H
InChIKeyMTKXWAUZDJACHJ-UHFFFAOYSA-N
MW485.03 g/mol
LogP4.25
Rot. Bonds7

About 1-benzyl-4-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride

1-benzyl-4-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride (PubChem CID 171668525) has the molecular formula C24H26ClFN6S and a molecular weight of 485.03 g/mol. Its IUPAC name is 1-benzyl-4-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-benzyl-4-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride
PubChem CID171668525
Molecular FormulaC24H26ClFN6S
Molecular Weight485.03 g/mol
Exact Mass484.16
IUPAC Name1-benzyl-4-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride
SMILESCl.Fc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H25FN6S.ClH/c25-21-10-8-20(9-11-21)23(24-26-27-28-31(24)18-22-7-4-16-32-22)30-14-12-29(13-15-30)17-19-5-2-1-3-6-19;/h1-11,16,23H,12-15,17-18H2;1H
InChIKeyMTKXWAUZDJACHJ-UHFFFAOYSA-N
XLogP4.25
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.03
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-benzyl-4-[(S)-(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 1448470
1,4-bis[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 98111414
1-(4-fluorophenyl)-4-[(R)-(4-methylphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 1448409
1-ethyl-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]piperazine;hydrochloride
CID 171669823
1-(2-fluorophenyl)-4-[(S)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 1447798
1-[(R)-(1-benzyltetrazol-5-yl)-phenylmethyl]-4-(pyridin-4-ylmethyl)piperazine
CID 1446160
1-benzyl-4-[(R)-(4-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine
CID 51625706
1-[(S)-(4-methylphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine
CID 1448401
1-benzyl-4-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazine
CID 1446262
1-(2-fluorophenyl)-4-[(4-methylphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 3210282
1-benzyl-4-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazine
CID 1443040
1-[(1-benzyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-cyclohexylpiperazine
CID 3209694

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride?
The IUPAC name of 1-benzyl-4-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride (CID 171668525) is 1-benzyl-4-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride.
What is the SMILES notation for 1-benzyl-4-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride?
The canonical SMILES for 1-benzyl-4-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride is Cl.Fc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-benzyl-4-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride?
The InChIKey is MTKXWAUZDJACHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6S.ClH/c25-21-10-8-20(9-11-21)23(24-26-27-28-31(24)18-22-7-4-16-32-22)30-14-12-29(13-15-30)17-19-5-2-1-3-6-19;/h1-11,16,23H,12-15,17-18H2;1H.
What are the key properties of 1-benzyl-4-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride?
1-benzyl-4-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride has a molecular weight of 485.03 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride is sourced from PubChem (CID 171668525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).