1-[(S)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;1-[(R)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine

C48H60N12 — CID 160503508

IUPAC1-[(S)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;1-[(R)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESCC(C)n1nnnc1[C@@H](c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1.CC(C)n1nnnc1[C@H](c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/2C24H30N6/c2*1-20(2)30-24(25-26-27-30)23(22-13-7-4-8-14-22)29-18-16-28(17-19-29)15-9-12-21-10-5-3-6-11-21/h2*3-14,20,23H,15-19H2,1-2H3/b2*12-9+/t2*23-/m10/s1
InChIKeyQSCFZGGSIXZQNE-HGOKYNJASA-N
MW805.09 g/mol
LogP7.35
Rot. Bonds14

About 1-[(S)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;1-[(R)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine

1-[(S)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;1-[(R)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (PubChem CID 160503508) has the molecular formula C48H60N12 and a molecular weight of 805.09 g/mol. Its IUPAC name is 1-[(S)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;1-[(R)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.

Molecular Properties

Compound Name1-[(S)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;1-[(R)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
PubChem CID160503508
Molecular FormulaC48H60N12
Molecular Weight805.09 g/mol
Exact Mass804.51
IUPAC Name1-[(S)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;1-[(R)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESCC(C)n1nnnc1[C@@H](c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1.CC(C)n1nnnc1[C@H](c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/2C24H30N6/c2*1-20(2)30-24(25-26-27-30)23(22-13-7-4-8-14-22)29-18-16-28(17-19-29)15-9-12-21-10-5-3-6-11-21/h2*3-14,20,23H,15-19H2,1-2H3/b2*12-9+/t2*23-/m10/s1
InChIKeyQSCFZGGSIXZQNE-HGOKYNJASA-N
XLogP7.35
TPSA100.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.09
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

1-(3-phenylprop-2-enyl)-4-[(R)-phenyl-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]piperazine
CID 91200243
1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;dihydrochloride
CID 6444556
1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 91551545
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 68690019
4-[3-[5-[(S)-phenyl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]tetrazol-1-yl]propyl]morpholine;4-[3-[5-[(R)-phenyl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]tetrazol-1-yl]propyl]morpholine
CID 161027676
3-[(1-tert-butyltetrazol-5-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]phenol
CID 154929883
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 68690266
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-pyridin-4-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 11641270
1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-pyridin-3-ylmethyl]-4-(3-phenylprop-2-enyl)piperazine
CID 91229978
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 68692949
1-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(3-phenylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 91353882
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
CID 68693822

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;1-[(R)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The IUPAC name of 1-[(S)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;1-[(R)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (CID 160503508) is 1-[(S)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;1-[(R)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.
What is the SMILES notation for 1-[(S)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;1-[(R)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The canonical SMILES for 1-[(S)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;1-[(R)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is CC(C)n1nnnc1[C@@H](c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1.CC(C)n1nnnc1[C@H](c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 1-[(S)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;1-[(R)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The InChIKey is QSCFZGGSIXZQNE-HGOKYNJASA-N. The full InChI is InChI=1S/2C24H30N6/c2*1-20(2)30-24(25-26-27-30)23(22-13-7-4-8-14-22)29-18-16-28(17-19-29)15-9-12-21-10-5-3-6-11-21/h2*3-14,20,23H,15-19H2,1-2H3/b2*12-9+/t2*23-/m10/s1.
What are the key properties of 1-[(S)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;1-[(R)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
1-[(S)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;1-[(R)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine has a molecular weight of 805.09 g/mol, XLogP of 7.35, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;1-[(R)-phenyl-(1-propan-2-yltetrazol-5-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is sourced from PubChem (CID 160503508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).