1-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-4-(2,6-dimethylphenyl)piperazine

C26H32N6O — CID 53301028

IUPAC1-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-4-(2,6-dimethylphenyl)piperazine
SMILESCc1cccc(C)c1N1CCN(C(c2cc3ccccc3o2)c2nnnn2C(C)(C)C)CC1
InChIInChI=1S/C26H32N6O/c1-18-9-8-10-19(2)23(18)30-13-15-31(16-14-30)24(25-27-28-29-32(25)26(3,4)5)22-17-20-11-6-7-12-21(20)33-22/h6-12,17,24H,13-16H2,1-5H3
InChIKeyKLHCOFNXZPIZQJ-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.70
Rot. Bonds4

About 1-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-4-(2,6-dimethylphenyl)piperazine

1-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-4-(2,6-dimethylphenyl)piperazine (PubChem CID 53301028) has the molecular formula C26H32N6O and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-4-(2,6-dimethylphenyl)piperazine.

Molecular Properties

Compound Name1-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-4-(2,6-dimethylphenyl)piperazine
PubChem CID53301028
Molecular FormulaC26H32N6O
Molecular Weight444.58 g/mol
Exact Mass444.26
IUPAC Name1-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-4-(2,6-dimethylphenyl)piperazine
SMILESCc1cccc(C)c1N1CCN(C(c2cc3ccccc3o2)c2nnnn2C(C)(C)C)CC1
InChIInChI=1S/C26H32N6O/c1-18-9-8-10-19(2)23(18)30-13-15-31(16-14-30)24(25-27-28-29-32(25)26(3,4)5)22-17-20-11-6-7-12-21(20)33-22/h6-12,17,24H,13-16H2,1-5H3
InChIKeyKLHCOFNXZPIZQJ-UHFFFAOYSA-N
XLogP4.70
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-4-(2,6-dimethylphenyl)piperazine?
The IUPAC name of 1-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-4-(2,6-dimethylphenyl)piperazine (CID 53301028) is 1-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-4-(2,6-dimethylphenyl)piperazine.
What is the SMILES notation for 1-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-4-(2,6-dimethylphenyl)piperazine?
The canonical SMILES for 1-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-4-(2,6-dimethylphenyl)piperazine is Cc1cccc(C)c1N1CCN(C(c2cc3ccccc3o2)c2nnnn2C(C)(C)C)CC1.
What is the InChIKey of 1-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-4-(2,6-dimethylphenyl)piperazine?
The InChIKey is KLHCOFNXZPIZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O/c1-18-9-8-10-19(2)23(18)30-13-15-31(16-14-30)24(25-27-28-29-32(25)26(3,4)5)22-17-20-11-6-7-12-21(20)33-22/h6-12,17,24H,13-16H2,1-5H3.
What are the key properties of 1-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-4-(2,6-dimethylphenyl)piperazine?
1-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-4-(2,6-dimethylphenyl)piperazine has a molecular weight of 444.58 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzofuran-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-4-(2,6-dimethylphenyl)piperazine is sourced from PubChem (CID 53301028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).