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

C21H28N6OS — CID 649120

IUPAC1-(2,5-dimethylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine
SMILESCOCCn1nnnc1C(c1cccs1)N1CCN(c2cc(C)ccc2C)CC1
InChIInChI=1S/C21H28N6OS/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
InChIKeyAHWAINRWJPUCQL-UHFFFAOYSA-N
MW412.56 g/mol
LogP2.91
Rot. Bonds7

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

1-(2,5-dimethylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine (PubChem CID 649120) has the molecular formula C21H28N6OS and a molecular weight of 412.56 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine
PubChem CID649120
Molecular FormulaC21H28N6OS
Molecular Weight412.56 g/mol
Exact Mass412.20
IUPAC Name1-(2,5-dimethylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine
SMILESCOCCn1nnnc1C(c1cccs1)N1CCN(c2cc(C)ccc2C)CC1
InChIInChI=1S/C21H28N6OS/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
InChIKeyAHWAINRWJPUCQL-UHFFFAOYSA-N
XLogP2.91
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine?
The IUPAC name of 1-(2,5-dimethylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine (CID 649120) is 1-(2,5-dimethylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine?
The canonical SMILES for 1-(2,5-dimethylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine is COCCn1nnnc1C(c1cccs1)N1CCN(c2cc(C)ccc2C)CC1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine?
The InChIKey is AHWAINRWJPUCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6OS/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.
What are the key properties of 1-(2,5-dimethylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine?
1-(2,5-dimethylphenyl)-4-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine has a molecular weight of 412.56 g/mol, XLogP of 2.91, 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 is sourced from PubChem (CID 649120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).