1-methyl-4-[3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-yl)propyl]piperazine

C21H28N2S — CID 163610270

IUPAC1-methyl-4-[3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-yl)propyl]piperazine
SMILESCN1CCN(CCCC2c3ccccc3CCc3sccc32)CC1
InChIInChI=1S/C21H28N2S/c1-22-12-14-23(15-13-22)11-4-7-19-18-6-3-2-5-17(18)8-9-21-20(19)10-16-24-21/h2-3,5-6,10,16,19H,4,7-9,11-15H2,1H3
InChIKeyHFHFKNVIOQYYKN-UHFFFAOYSA-N
MW340.54 g/mol
LogP4.01
Rot. Bonds4

About 1-methyl-4-[3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-yl)propyl]piperazine

1-methyl-4-[3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-yl)propyl]piperazine (PubChem CID 163610270) has the molecular formula C21H28N2S and a molecular weight of 340.54 g/mol. Its IUPAC name is 1-methyl-4-[3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-yl)propyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-yl)propyl]piperazine
PubChem CID163610270
Molecular FormulaC21H28N2S
Molecular Weight340.54 g/mol
Exact Mass340.20
IUPAC Name1-methyl-4-[3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-yl)propyl]piperazine
SMILESCN1CCN(CCCC2c3ccccc3CCc3sccc32)CC1
InChIInChI=1S/C21H28N2S/c1-22-12-14-23(15-13-22)11-4-7-19-18-6-3-2-5-17(18)8-9-21-20(19)10-16-24-21/h2-3,5-6,10,16,19H,4,7-9,11-15H2,1H3
InChIKeyHFHFKNVIOQYYKN-UHFFFAOYSA-N
XLogP4.01
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.54
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylmethyl)piperazine
CID 13164420
1-methyl-4-[3-(9H-thioxanthen-9-yl)propyl]piperazine
CID 3048003
1-methyl-1'-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propyl]spiro[2H-indole-3,4'-piperidine]
CID 22116573
N-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840199
(3R)-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propyl]piperidine-3-carboxylic acid
CID 22869120
1-pentyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine
CID 21135993
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
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
methane;2-prop-2-enyl-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene;6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ol;trimethyl(prop-2-enyl)silane
CID 159442768
1-[3-(2,3-dihydro-1H-inden-1-yl)propyl]-3,6-dihydro-2H-pyridine
CID 141001586
4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-1-amine
CID 22397692
1-[3-(2-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]-4-phenylpiperazine
CID 67806462

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-yl)propyl]piperazine?
The IUPAC name of 1-methyl-4-[3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-yl)propyl]piperazine (CID 163610270) is 1-methyl-4-[3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-yl)propyl]piperazine.
What is the SMILES notation for 1-methyl-4-[3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-yl)propyl]piperazine?
The canonical SMILES for 1-methyl-4-[3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-yl)propyl]piperazine is CN1CCN(CCCC2c3ccccc3CCc3sccc32)CC1.
What is the InChIKey of 1-methyl-4-[3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-yl)propyl]piperazine?
The InChIKey is HFHFKNVIOQYYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2S/c1-22-12-14-23(15-13-22)11-4-7-19-18-6-3-2-5-17(18)8-9-21-20(19)10-16-24-21/h2-3,5-6,10,16,19H,4,7-9,11-15H2,1H3.
What are the key properties of 1-methyl-4-[3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-yl)propyl]piperazine?
1-methyl-4-[3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-yl)propyl]piperazine has a molecular weight of 340.54 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-yl)propyl]piperazine is sourced from PubChem (CID 163610270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).