1-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-methylpiperazine

C22H26N6O2 — CID 1447572

IUPAC1-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-methylpiperazine
SMILESCc1ccc([C@@H](c2nnnn2Cc2ccc3c(c2)OCO3)N2CCN(C)CC2)cc1
InChIInChI=1S/C22H26N6O2/c1-16-3-6-18(7-4-16)21(27-11-9-26(2)10-12-27)22-23-24-25-28(22)14-17-5-8-19-20(13-17)30-15-29-19/h3-8,13,21H,9-12,14-15H2,1-2H3/t21-/m0/s1
InChIKeyIXWSTJLXCXNFMD-NRFANRHFSA-N
MW406.49 g/mol
LogP2.10
Rot. Bonds5

About 1-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-methylpiperazine

1-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-methylpiperazine (PubChem CID 1447572) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-methylpiperazine
PubChem CID1447572
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name1-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-methylpiperazine
SMILESCc1ccc([C@@H](c2nnnn2Cc2ccc3c(c2)OCO3)N2CCN(C)CC2)cc1
InChIInChI=1S/C22H26N6O2/c1-16-3-6-18(7-4-16)21(27-11-9-26(2)10-12-27)22-23-24-25-28(22)14-17-5-8-19-20(13-17)30-15-29-19/h3-8,13,21H,9-12,14-15H2,1-2H3/t21-/m0/s1
InChIKeyIXWSTJLXCXNFMD-NRFANRHFSA-N
XLogP2.10
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine
CID 3209689
1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-chlorophenyl)methyl]-4-ethylpiperazine
CID 3210197
1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-methylpiperazine
CID 1447501
1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine
CID 3209101
1-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-methylpiperazine
CID 3210076
1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-ethylpiperazine-1,4-diium
CID 7397015
1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine
CID 1447600
1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine
CID 1447418
3-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-piperidin-1-ylmethyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1431923
1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine chloride
CID 53350700
1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-(2,5-dimethylphenyl)piperazine
CID 43812365
1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-ethylpiperazine
CID 1447498

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-methylpiperazine?
The IUPAC name of 1-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-methylpiperazine (CID 1447572) is 1-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-methylpiperazine?
The canonical SMILES for 1-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-methylpiperazine is Cc1ccc([C@@H](c2nnnn2Cc2ccc3c(c2)OCO3)N2CCN(C)CC2)cc1.
What is the InChIKey of 1-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-methylpiperazine?
The InChIKey is IXWSTJLXCXNFMD-NRFANRHFSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-16-3-6-18(7-4-16)21(27-11-9-26(2)10-12-27)22-23-24-25-28(22)14-17-5-8-19-20(13-17)30-15-29-19/h3-8,13,21H,9-12,14-15H2,1-2H3/t21-/m0/s1.
What are the key properties of 1-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-methylpiperazine?
1-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-methylpiperazine has a molecular weight of 406.49 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-methylpiperazine is sourced from PubChem (CID 1447572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).