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

C26H28N2S — CID 54200816

IUPAC1-(3-phenylprop-2-enyl)-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-yl)piperazine
SMILESC(=Cc1ccccc1)CN1CCN(C2c3ccccc3CCc3sccc32)CC1
InChIInChI=1S/C26H28N2S/c1-2-7-21(8-3-1)9-6-15-27-16-18-28(19-17-27)26-23-11-5-4-10-22(23)12-13-25-24(26)14-20-29-25/h1-11,14,20,26H,12-13,15-19H2
InChIKeyPPCRWVVDGPARRH-UHFFFAOYSA-N
MW400.59 g/mol
LogP5.27
Rot. Bonds4

About 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

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 (PubChem CID 54200816) has the molecular formula C26H28N2S and a molecular weight of 400.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(3-phenylprop-2-enyl)-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-yl)piperazine
PubChem CID54200816
Molecular FormulaC26H28N2S
Molecular Weight400.59 g/mol
Exact Mass400.20
IUPAC Name1-(3-phenylprop-2-enyl)-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-yl)piperazine
SMILESC(=Cc1ccccc1)CN1CCN(C2c3ccccc3CCc3sccc32)CC1
InChIInChI=1S/C26H28N2S/c1-2-7-21(8-3-1)9-6-15-27-16-18-28(19-17-27)26-23-11-5-4-10-22(23)12-13-25-24(26)14-20-29-25/h1-11,14,20,26H,12-13,15-19H2
InChIKeyPPCRWVVDGPARRH-UHFFFAOYSA-N
XLogP5.27
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.59
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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-[(E)-3-phenylprop-2-enyl]-4-(9H-thioxanthen-9-yl)piperazine
CID 15723912
1-[(E)-3-phenylprop-2-enyl]-4-(9H-xanthen-9-yl)piperazine
CID 15723913
4-[(E)-3-[4-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperazin-1-yl]prop-1-enyl]phenol
CID 14835769
1-(2,3-dihydro-1H-inden-2-yl)-4-(3-phenylprop-2-enyl)piperazine
CID 23940986
1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylmethyl)piperazine
CID 13164420
(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]prop-1-ene-1,2-diol
CID 11581107
2-(3-phenylprop-2-enyl)-3,4-dihydro-1H-isoquinoline
CID 4021995
1-[(E)-3-phenylprop-2-enyl]-4-(thiolan-3-yl)piperazine
CID 6916050
1-[(E)-3-phenylprop-2-enyl]azepane
CID 10867670
3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]propan-1-ol
CID 11522885
1-(1-ethylpiperidin-4-yl)-4-(3-phenylprop-2-enyl)piperazine
CID 2846660

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C(=Cc1ccccc1)CN1CCN(C2c3ccccc3CCc3sccc32)CC1.
What is the InChIKey of 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?
The InChIKey is PPCRWVVDGPARRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2S/c1-2-7-21(8-3-1)9-6-15-27-16-18-28(19-17-27)26-23-11-5-4-10-22(23)12-13-25-24(26)14-20-29-25/h1-11,14,20,26H,12-13,15-19H2.
What are the key properties of 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?
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 has a molecular weight of 400.59 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54200816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).