1-[(E)-3-phenylprop-2-enyl]-4-(9H-thioxanthen-9-yl)piperazine

C26H26N2S — CID 15723912

IUPAC1-[(E)-3-phenylprop-2-enyl]-4-(9H-thioxanthen-9-yl)piperazine
SMILESC(=C/c1ccccc1)\CN1CCN(C2c3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C26H26N2S/c1-2-9-21(10-3-1)11-8-16-27-17-19-28(20-18-27)26-22-12-4-6-14-24(22)29-25-15-7-5-13-23(25)26/h1-15,26H,16-20H2/b11-8+
InChIKeyKPKUVWSGMNZGSW-DHZHZOJOSA-N
MW398.58 g/mol
LogP5.57
Rot. Bonds4

About 1-[(E)-3-phenylprop-2-enyl]-4-(9H-thioxanthen-9-yl)piperazine

1-[(E)-3-phenylprop-2-enyl]-4-(9H-thioxanthen-9-yl)piperazine (PubChem CID 15723912) has the molecular formula C26H26N2S and a molecular weight of 398.58 g/mol. Its IUPAC name is 1-[(E)-3-phenylprop-2-enyl]-4-(9H-thioxanthen-9-yl)piperazine.

Molecular Properties

Compound Name1-[(E)-3-phenylprop-2-enyl]-4-(9H-thioxanthen-9-yl)piperazine
PubChem CID15723912
Molecular FormulaC26H26N2S
Molecular Weight398.58 g/mol
Exact Mass398.18
IUPAC Name1-[(E)-3-phenylprop-2-enyl]-4-(9H-thioxanthen-9-yl)piperazine
SMILESC(=C/c1ccccc1)\CN1CCN(C2c3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C26H26N2S/c1-2-9-21(10-3-1)11-8-16-27-17-19-28(20-18-27)26-22-12-4-6-14-24(22)29-25-15-7-5-13-23(25)26/h1-15,26H,16-20H2/b11-8+
InChIKeyKPKUVWSGMNZGSW-DHZHZOJOSA-N
XLogP5.57
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(E)-3-phenylprop-2-enyl]-4-(9H-xanthen-9-yl)piperazine
CID 15723913
1-(3-phenylprop-2-enyl)-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-yl)piperazine
CID 54200816
2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;trihydrochloride
CID 70361738
1-(2,3-dihydro-1H-inden-2-yl)-4-(3-phenylprop-2-enyl)piperazine
CID 23940986
1-[(E)-3-phenylprop-2-enyl]-4-(thiolan-3-yl)piperazine
CID 6916050
1-[(E)-3-phenylprop-2-enyl]azepane
CID 10867670
1-(1-ethylpiperidin-4-yl)-4-(3-phenylprop-2-enyl)piperazine
CID 2846660
1-[(1S,3S)-3-methylcyclopentyl]-4-(3-phenylprop-2-enyl)piperazine
CID 7074526
1-(2-chloroethyl)-4-(3-phenylprop-2-enyl)piperazine
CID 54353609
1-(2-chlorophenyl)-4-(3-phenylprop-2-enyl)piperazine
CID 757459
1-[(Z)-3-phenylprop-2-enyl]-4-(1-propylpiperidin-4-yl)piperazine
CID 92898605
2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 43397283

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-phenylprop-2-enyl]-4-(9H-thioxanthen-9-yl)piperazine?
The IUPAC name of 1-[(E)-3-phenylprop-2-enyl]-4-(9H-thioxanthen-9-yl)piperazine (CID 15723912) is 1-[(E)-3-phenylprop-2-enyl]-4-(9H-thioxanthen-9-yl)piperazine.
What is the SMILES notation for 1-[(E)-3-phenylprop-2-enyl]-4-(9H-thioxanthen-9-yl)piperazine?
The canonical SMILES for 1-[(E)-3-phenylprop-2-enyl]-4-(9H-thioxanthen-9-yl)piperazine is C(=C/c1ccccc1)\CN1CCN(C2c3ccccc3Sc3ccccc32)CC1.
What is the InChIKey of 1-[(E)-3-phenylprop-2-enyl]-4-(9H-thioxanthen-9-yl)piperazine?
The InChIKey is KPKUVWSGMNZGSW-DHZHZOJOSA-N. The full InChI is InChI=1S/C26H26N2S/c1-2-9-21(10-3-1)11-8-16-27-17-19-28(20-18-27)26-22-12-4-6-14-24(22)29-25-15-7-5-13-23(25)26/h1-15,26H,16-20H2/b11-8+.
What are the key properties of 1-[(E)-3-phenylprop-2-enyl]-4-(9H-thioxanthen-9-yl)piperazine?
1-[(E)-3-phenylprop-2-enyl]-4-(9H-thioxanthen-9-yl)piperazine has a molecular weight of 398.58 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-phenylprop-2-enyl]-4-(9H-thioxanthen-9-yl)piperazine is sourced from PubChem (CID 15723912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).