1-(2,5-dimethylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine;hydrochloride

C21H29ClN6OS — CID 6603110

IUPAC1-(2,5-dimethylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine;hydrochloride
SMILESCOCCn1nnnc1C(c1cccs1)N1CCN(c2cc(C)ccc2C)CC1.Cl
InChIInChI=1S/C21H28N6OS.ClH/c1-16-6-7-17(2)18(15-16)25-8-10-26(11-9-25)20(19-5-4-14-29-19)21-22-23-24-27(21)12-13-28-3;/h4-7,14-15,20H,8-13H2,1-3H3;1H
InChIKeyKOBSBJDSVWPQMA-UHFFFAOYSA-N
MW449.02 g/mol
LogP3.33
Rot. Bonds7

About 1-(2,5-dimethylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine;hydrochloride

1-(2,5-dimethylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine;hydrochloride (PubChem CID 6603110) has the molecular formula C21H29ClN6OS and a molecular weight of 449.02 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine;hydrochloride
PubChem CID6603110
Molecular FormulaC21H29ClN6OS
Molecular Weight449.02 g/mol
Exact Mass448.18
IUPAC Name1-(2,5-dimethylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine;hydrochloride
SMILESCOCCn1nnnc1C(c1cccs1)N1CCN(c2cc(C)ccc2C)CC1.Cl
InChIInChI=1S/C21H28N6OS.ClH/c1-16-6-7-17(2)18(15-16)25-8-10-26(11-9-25)20(19-5-4-14-29-19)21-22-23-24-27(21)12-13-28-3;/h4-7,14-15,20H,8-13H2,1-3H3;1H
InChIKeyKOBSBJDSVWPQMA-UHFFFAOYSA-N
XLogP3.33
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.02
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(1-Tert-butyl-5-tetrazolyl)-thiophen-2-ylmethyl]-4-(2,3-dimethylphenyl)piperazine
CID 645264
1-[(4-Fluoro-phenyl)-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-methyl]-4-phenyl-piperazine
CID 3210291
4-[(1-Phenethyl-1H-tetrazol-5-yl)-thiophen-2-yl-methyl]-morpholine
CID 644519
1-(4-Fluorophenyl)-4-[[1-(2-phenylethyl)-5-tetrazolyl]-thiophen-2-ylmethyl]piperazine
CID 649400
1-{[1-(2-Methoxy-ethyl)-1H-tetrazol-5-yl]-thiophen-2-yl-methyl}-4-(3-trifluoromethyl-phenyl)-piperazine
CID 3193436
1-(2-Fluoro-phenyl)-4-[(1-phenethyl-1H-tetrazol-5-yl)-thiophen-2-yl-methyl]-piperazine
CID 6603087
1-{[1-(2-Methoxy-ethyl)-1H-tetrazol-5-yl]-thiophen-2-yl-methyl}-4-phenyl-piperazine
CID 646797
1-[(1-tert-butyl-5-tetrazolyl)-thiophen-2-ylmethyl]-3,4-dihydro-2H-quinoline
CID 648445
4-[(1-Benzyl-1H-tetrazol-5-yl)-thiophen-2-yl-methyl]-morpholine
CID 6602563
2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-3H-indole
CID 127039769
1-[2-Methyl-1-(1-thiophen-2-ylmethyl-1H-tetrazol-5-yl)-propyl]-4-phenyl-piperazine
CID 653741
1-(2,5-Dimethylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine
CID 649120

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine;hydrochloride?
The IUPAC name of 1-(2,5-dimethylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine;hydrochloride (CID 6603110) is 1-(2,5-dimethylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine;hydrochloride?
The canonical SMILES for 1-(2,5-dimethylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine;hydrochloride is COCCn1nnnc1C(c1cccs1)N1CCN(c2cc(C)ccc2C)CC1.Cl.
What is the InChIKey of 1-(2,5-dimethylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine;hydrochloride?
The InChIKey is KOBSBJDSVWPQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6OS.ClH/c1-16-6-7-17(2)18(15-16)25-8-10-26(11-9-25)20(19-5-4-14-29-19)21-22-23-24-27(21)12-13-28-3;/h4-7,14-15,20H,8-13H2,1-3H3;1H.
What are the key properties of 1-(2,5-dimethylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine;hydrochloride?
1-(2,5-dimethylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine;hydrochloride has a molecular weight of 449.02 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine;hydrochloride is sourced from PubChem (CID 6603110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).