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

C19H24N2S — CID 13164420

IUPAC1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylmethyl)piperazine
SMILESCN1CCN(CC2c3ccccc3CCc3sccc32)CC1
InChIInChI=1S/C19H24N2S/c1-20-9-11-21(12-10-20)14-18-16-5-3-2-4-15(16)6-7-19-17(18)8-13-22-19/h2-5,8,13,18H,6-7,9-12,14H2,1H3
InChIKeyBMNNEVXQEBGQOD-UHFFFAOYSA-N
MW312.48 g/mol
LogP3.23
Rot. Bonds2

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

1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylmethyl)piperazine (PubChem CID 13164420) has the molecular formula C19H24N2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylmethyl)piperazine.

Molecular Properties

Compound Name1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylmethyl)piperazine
PubChem CID13164420
Molecular FormulaC19H24N2S
Molecular Weight312.48 g/mol
Exact Mass312.17
IUPAC Name1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylmethyl)piperazine
SMILESCN1CCN(CC2c3ccccc3CCc3sccc32)CC1
InChIInChI=1S/C19H24N2S/c1-20-9-11-21(12-10-20)14-18-16-5-3-2-4-15(16)6-7-19-17(18)8-13-22-19/h2-5,8,13,18H,6-7,9-12,14H2,1H3
InChIKeyBMNNEVXQEBGQOD-UHFFFAOYSA-N
XLogP3.23
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylmethyl)piperazine?
The IUPAC name of 1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylmethyl)piperazine (CID 13164420) is 1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylmethyl)piperazine.
What is the SMILES notation for 1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylmethyl)piperazine?
The canonical SMILES for 1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylmethyl)piperazine is CN1CCN(CC2c3ccccc3CCc3sccc32)CC1.
What is the InChIKey of 1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylmethyl)piperazine?
The InChIKey is BMNNEVXQEBGQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2S/c1-20-9-11-21(12-10-20)14-18-16-5-3-2-4-15(16)6-7-19-17(18)8-13-22-19/h2-5,8,13,18H,6-7,9-12,14H2,1H3.
What are the key properties of 1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylmethyl)piperazine?
1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylmethyl)piperazine has a molecular weight of 312.48 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylmethyl)piperazine is sourced from PubChem (CID 13164420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).