1-[(S)-(1-tert-butyltetrazol-5-yl)-cyclohexa-2,4-dien-1-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine

C25H34N6 — CID 89102822

IUPAC1-[(S)-(1-tert-butyltetrazol-5-yl)-cyclohexa-2,4-dien-1-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESCC(C)(C)n1nnnc1[C@@H](C1C=CC=CC1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C25H34N6/c1-25(2,3)31-24(26-27-28-31)23(22-14-8-5-9-15-22)30-19-17-29(18-20-30)16-10-13-21-11-6-4-7-12-21/h4-14,22-23H,15-20H2,1-3H3/b13-10+/t22?,23-/m1/s1
InChIKeyDZJKJWMQTPYPGK-NMWYQLROSA-N
MW418.59 g/mol
LogP3.93
Rot. Bonds6

About 1-[(S)-(1-tert-butyltetrazol-5-yl)-cyclohexa-2,4-dien-1-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine

1-[(S)-(1-tert-butyltetrazol-5-yl)-cyclohexa-2,4-dien-1-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (PubChem CID 89102822) has the molecular formula C25H34N6 and a molecular weight of 418.59 g/mol. Its IUPAC name is 1-[(S)-(1-tert-butyltetrazol-5-yl)-cyclohexa-2,4-dien-1-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.

Molecular Properties

Compound Name1-[(S)-(1-tert-butyltetrazol-5-yl)-cyclohexa-2,4-dien-1-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
PubChem CID89102822
Molecular FormulaC25H34N6
Molecular Weight418.59 g/mol
Exact Mass418.28
IUPAC Name1-[(S)-(1-tert-butyltetrazol-5-yl)-cyclohexa-2,4-dien-1-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESCC(C)(C)n1nnnc1[C@@H](C1C=CC=CC1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C25H34N6/c1-25(2,3)31-24(26-27-28-31)23(22-14-8-5-9-15-22)30-19-17-29(18-20-30)16-10-13-21-11-6-4-7-12-21/h4-14,22-23H,15-20H2,1-3H3/b13-10+/t22?,23-/m1/s1
InChIKeyDZJKJWMQTPYPGK-NMWYQLROSA-N
XLogP3.93
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(1-tert-butyltetrazol-5-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]phenol
CID 154929883
1-[(S)-(4-chlorocyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 89102772
1-[(S)-(3,4-dimethylcyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 89102845
1-(3-phenylprop-2-enyl)-4-[(R)-phenyl-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]piperazine
CID 91200243
1-[(S)-(3,4-dichlorocyclohexa-2,4-dien-1-yl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 89102799
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
1-[(S)-4,5-dihydro-1,3-benzodioxol-4-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 89102826
[fluoro-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phosphane
CID 143877293
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-[(1-cyclohexyltetrazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]quinoline
CID 51360439
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-pyridin-4-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 11641270

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(1-tert-butyltetrazol-5-yl)-cyclohexa-2,4-dien-1-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The IUPAC name of 1-[(S)-(1-tert-butyltetrazol-5-yl)-cyclohexa-2,4-dien-1-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (CID 89102822) is 1-[(S)-(1-tert-butyltetrazol-5-yl)-cyclohexa-2,4-dien-1-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.
What is the SMILES notation for 1-[(S)-(1-tert-butyltetrazol-5-yl)-cyclohexa-2,4-dien-1-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The canonical SMILES for 1-[(S)-(1-tert-butyltetrazol-5-yl)-cyclohexa-2,4-dien-1-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is CC(C)(C)n1nnnc1[C@@H](C1C=CC=CC1)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 1-[(S)-(1-tert-butyltetrazol-5-yl)-cyclohexa-2,4-dien-1-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The InChIKey is DZJKJWMQTPYPGK-NMWYQLROSA-N. The full InChI is InChI=1S/C25H34N6/c1-25(2,3)31-24(26-27-28-31)23(22-14-8-5-9-15-22)30-19-17-29(18-20-30)16-10-13-21-11-6-4-7-12-21/h4-14,22-23H,15-20H2,1-3H3/b13-10+/t22?,23-/m1/s1.
What are the key properties of 1-[(S)-(1-tert-butyltetrazol-5-yl)-cyclohexa-2,4-dien-1-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
1-[(S)-(1-tert-butyltetrazol-5-yl)-cyclohexa-2,4-dien-1-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine has a molecular weight of 418.59 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(1-tert-butyltetrazol-5-yl)-cyclohexa-2,4-dien-1-ylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is sourced from PubChem (CID 89102822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).