5-methyl-2-piperidin-3-yl-4,5-dihydrobenzo[e][1,3]benzothiazole

C17H20N2S — CID 115419359

IUPAC5-methyl-2-piperidin-3-yl-4,5-dihydrobenzo[e][1,3]benzothiazole
SMILESCC1Cc2sc(C3CCCNC3)nc2-c2ccccc21
InChIInChI=1S/C17H20N2S/c1-11-9-15-16(14-7-3-2-6-13(11)14)19-17(20-15)12-5-4-8-18-10-12/h2-3,6-7,11-12,18H,4-5,8-10H2,1H3
InChIKeyITQWAEIYWXCBRM-UHFFFAOYSA-N
MW284.43 g/mol
LogP3.94
Rot. Bonds1

About 5-methyl-2-piperidin-3-yl-4,5-dihydrobenzo[e][1,3]benzothiazole

5-methyl-2-piperidin-3-yl-4,5-dihydrobenzo[e][1,3]benzothiazole (PubChem CID 115419359) has the molecular formula C17H20N2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 5-methyl-2-piperidin-3-yl-4,5-dihydrobenzo[e][1,3]benzothiazole.

Molecular Properties

Compound Name5-methyl-2-piperidin-3-yl-4,5-dihydrobenzo[e][1,3]benzothiazole
PubChem CID115419359
Molecular FormulaC17H20N2S
Molecular Weight284.43 g/mol
Exact Mass284.13
IUPAC Name5-methyl-2-piperidin-3-yl-4,5-dihydrobenzo[e][1,3]benzothiazole
SMILESCC1Cc2sc(C3CCCNC3)nc2-c2ccccc21
InChIInChI=1S/C17H20N2S/c1-11-9-15-16(14-7-3-2-6-13(11)14)19-17(20-15)12-5-4-8-18-10-12/h2-3,6-7,11-12,18H,4-5,8-10H2,1H3
InChIKeyITQWAEIYWXCBRM-UHFFFAOYSA-N
XLogP3.94
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-piperidin-3-yl-4,5-dihydrobenzo[e][1,3]benzothiazole?
The IUPAC name of 5-methyl-2-piperidin-3-yl-4,5-dihydrobenzo[e][1,3]benzothiazole (CID 115419359) is 5-methyl-2-piperidin-3-yl-4,5-dihydrobenzo[e][1,3]benzothiazole.
What is the SMILES notation for 5-methyl-2-piperidin-3-yl-4,5-dihydrobenzo[e][1,3]benzothiazole?
The canonical SMILES for 5-methyl-2-piperidin-3-yl-4,5-dihydrobenzo[e][1,3]benzothiazole is CC1Cc2sc(C3CCCNC3)nc2-c2ccccc21.
What is the InChIKey of 5-methyl-2-piperidin-3-yl-4,5-dihydrobenzo[e][1,3]benzothiazole?
The InChIKey is ITQWAEIYWXCBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S/c1-11-9-15-16(14-7-3-2-6-13(11)14)19-17(20-15)12-5-4-8-18-10-12/h2-3,6-7,11-12,18H,4-5,8-10H2,1H3.
What are the key properties of 5-methyl-2-piperidin-3-yl-4,5-dihydrobenzo[e][1,3]benzothiazole?
5-methyl-2-piperidin-3-yl-4,5-dihydrobenzo[e][1,3]benzothiazole has a molecular weight of 284.43 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-piperidin-3-yl-4,5-dihydrobenzo[e][1,3]benzothiazole is sourced from PubChem (CID 115419359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).