1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine;hydrochloride

C25H28ClFN6O2S — CID 6603165

IUPAC1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine;hydrochloride
SMILESCOc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(c3ccccc3F)CC2)cc1OC.Cl
InChIInChI=1S/C25H27FN6O2S.ClH/c1-33-22-10-9-18(16-23(22)34-2)24(25-27-28-29-32(25)17-19-6-5-15-35-19)31-13-11-30(12-14-31)21-8-4-3-7-20(21)26;/h3-10,15-16,24H,11-14,17H2,1-2H3;1H
InChIKeyAJAQJWXQHHSQIN-UHFFFAOYSA-N
MW531.06 g/mol
LogP4.27
Rot. Bonds8

About 1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine;hydrochloride

1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine;hydrochloride (PubChem CID 6603165) has the molecular formula C25H28ClFN6O2S and a molecular weight of 531.06 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine;hydrochloride
PubChem CID6603165
Molecular FormulaC25H28ClFN6O2S
Molecular Weight531.06 g/mol
Exact Mass530.17
IUPAC Name1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine;hydrochloride
SMILESCOc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(c3ccccc3F)CC2)cc1OC.Cl
InChIInChI=1S/C25H27FN6O2S.ClH/c1-33-22-10-9-18(16-23(22)34-2)24(25-27-28-29-32(25)17-19-6-5-15-35-19)31-13-11-30(12-14-31)21-8-4-3-7-20(21)26;/h3-10,15-16,24H,11-14,17H2,1-2H3;1H
InChIKeyAJAQJWXQHHSQIN-UHFFFAOYSA-N
XLogP4.27
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.06
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[1-[1-(1,3-Benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-fluorophenyl)piperazine
CID 648059
1-{[1-(4-Methoxy-benzyl)-1H-tetrazol-5-yl]-thiophen-2-yl-methyl}-4-phenyl-piperazine
CID 649016
1-{(3,4-Dimethoxy-phenyl)-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-4-phenyl-piperazine
CID 650880
1-[(3,4-Dimethoxy-phenyl)-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-methyl]-4-(4-fluoro-phenyl)-piperazine
CID 656108
1-Benzo[1,3]dioxol-5-ylmethyl-4-[(1-phenethyl-1H-tetrazol-5-yl)-thiophen-2-yl-methyl]-piperazine
CID 6603028
1-{(3,4-Dimethoxy-phenyl)-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-4-(4-methoxy-phenyl)-piperazine
CID 6603115
1-Benzo[1,3]dioxol-5-ylmethyl-4-[(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-p-tolyl-methyl]-piperazine
CID 648376
1-(2-Fluoro-phenyl)-4-[(4-methoxy-phenyl)-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-methyl]-piperazine
CID 649190
1-[(3,4-Dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)-5-tetrazolyl]methyl]-4-phenylpiperazine
CID 655875
1-{[1-(4-Methoxy-benzyl)-1H-tetrazol-5-yl]-thiophen-2-yl-methyl}-4-(4-nitro-phenyl)-piperazine
CID 3193458
1-{(3,4-Dimethoxy-phenyl)-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-4-(4-fluoro-phenyl)-piperazine
CID 6603114
1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 51360418

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine;hydrochloride?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine;hydrochloride (CID 6603165) is 1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine;hydrochloride.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine;hydrochloride?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine;hydrochloride is COc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(c3ccccc3F)CC2)cc1OC.Cl.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine;hydrochloride?
The InChIKey is AJAQJWXQHHSQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O2S.ClH/c1-33-22-10-9-18(16-23(22)34-2)24(25-27-28-29-32(25)17-19-6-5-15-35-19)31-13-11-30(12-14-31)21-8-4-3-7-20(21)26;/h3-10,15-16,24H,11-14,17H2,1-2H3;1H.
What are the key properties of 1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine;hydrochloride?
1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine;hydrochloride has a molecular weight of 531.06 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]-4-(2-fluorophenyl)piperazine;hydrochloride is sourced from PubChem (CID 6603165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).