6-[4-[(3,4-dimethylphenyl)methyl]piperidin-1-yl]-1,3-benzothiazole

C21H24N2S — CID 174512930

IUPAC6-[4-[(3,4-dimethylphenyl)methyl]piperidin-1-yl]-1,3-benzothiazole
SMILESCc1ccc(CC2CCN(c3ccc4ncsc4c3)CC2)cc1C
InChIInChI=1S/C21H24N2S/c1-15-3-4-18(11-16(15)2)12-17-7-9-23(10-8-17)19-5-6-20-21(13-19)24-14-22-20/h3-6,11,13-14,17H,7-10,12H2,1-2H3
InChIKeyMWVQKTXELKCBCN-UHFFFAOYSA-N
MW336.50 g/mol
LogP5.37
Rot. Bonds3

About 6-[4-[(3,4-dimethylphenyl)methyl]piperidin-1-yl]-1,3-benzothiazole

6-[4-[(3,4-dimethylphenyl)methyl]piperidin-1-yl]-1,3-benzothiazole (PubChem CID 174512930) has the molecular formula C21H24N2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 6-[4-[(3,4-dimethylphenyl)methyl]piperidin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-[4-[(3,4-dimethylphenyl)methyl]piperidin-1-yl]-1,3-benzothiazole
PubChem CID174512930
Molecular FormulaC21H24N2S
Molecular Weight336.50 g/mol
Exact Mass336.17
IUPAC Name6-[4-[(3,4-dimethylphenyl)methyl]piperidin-1-yl]-1,3-benzothiazole
SMILESCc1ccc(CC2CCN(c3ccc4ncsc4c3)CC2)cc1C
InChIInChI=1S/C21H24N2S/c1-15-3-4-18(11-16(15)2)12-17-7-9-23(10-8-17)19-5-6-20-21(13-19)24-14-22-20/h3-6,11,13-14,17H,7-10,12H2,1-2H3
InChIKeyMWVQKTXELKCBCN-UHFFFAOYSA-N
XLogP5.37
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.50
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3,4-dimethylphenyl)methyl]piperidin-1-yl]-1,3-benzothiazole?
The IUPAC name of 6-[4-[(3,4-dimethylphenyl)methyl]piperidin-1-yl]-1,3-benzothiazole (CID 174512930) is 6-[4-[(3,4-dimethylphenyl)methyl]piperidin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-[4-[(3,4-dimethylphenyl)methyl]piperidin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 6-[4-[(3,4-dimethylphenyl)methyl]piperidin-1-yl]-1,3-benzothiazole is Cc1ccc(CC2CCN(c3ccc4ncsc4c3)CC2)cc1C.
What is the InChIKey of 6-[4-[(3,4-dimethylphenyl)methyl]piperidin-1-yl]-1,3-benzothiazole?
The InChIKey is MWVQKTXELKCBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2S/c1-15-3-4-18(11-16(15)2)12-17-7-9-23(10-8-17)19-5-6-20-21(13-19)24-14-22-20/h3-6,11,13-14,17H,7-10,12H2,1-2H3.
What are the key properties of 6-[4-[(3,4-dimethylphenyl)methyl]piperidin-1-yl]-1,3-benzothiazole?
6-[4-[(3,4-dimethylphenyl)methyl]piperidin-1-yl]-1,3-benzothiazole has a molecular weight of 336.50 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3,4-dimethylphenyl)methyl]piperidin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 174512930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).