N-(4-methoxy-7-piperidin-4-yl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride

C21H24ClN3O2S — CID 22719572

IUPACN-(4-methoxy-7-piperidin-4-yl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride
SMILESCOc1ccc(C2CCNCC2)c2sc(NC(=O)c3ccc(C)cc3)nc12.Cl
InChIInChI=1S/C21H23N3O2S.ClH/c1-13-3-5-15(6-4-13)20(25)24-21-23-18-17(26-2)8-7-16(19(18)27-21)14-9-11-22-12-10-14;/h3-8,14,22H,9-12H2,1-2H3,(H,23,24,25);1H
InChIKeyLYYYYRPPJVIPHF-UHFFFAOYSA-N
MW417.96 g/mol
LogP4.75
Rot. Bonds4

About N-(4-methoxy-7-piperidin-4-yl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride

N-(4-methoxy-7-piperidin-4-yl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride (PubChem CID 22719572) has the molecular formula C21H24ClN3O2S and a molecular weight of 417.96 g/mol. Its IUPAC name is N-(4-methoxy-7-piperidin-4-yl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(4-methoxy-7-piperidin-4-yl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride
PubChem CID22719572
Molecular FormulaC21H24ClN3O2S
Molecular Weight417.96 g/mol
Exact Mass417.13
IUPAC NameN-(4-methoxy-7-piperidin-4-yl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride
SMILESCOc1ccc(C2CCNCC2)c2sc(NC(=O)c3ccc(C)cc3)nc12.Cl
InChIInChI=1S/C21H23N3O2S.ClH/c1-13-3-5-15(6-4-13)20(25)24-21-23-18-17(26-2)8-7-16(19(18)27-21)14-9-11-22-12-10-14;/h3-8,14,22H,9-12H2,1-2H3,(H,23,24,25);1H
InChIKeyLYYYYRPPJVIPHF-UHFFFAOYSA-N
XLogP4.75
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-7-piperidin-4-yl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride?
The IUPAC name of N-(4-methoxy-7-piperidin-4-yl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride (CID 22719572) is N-(4-methoxy-7-piperidin-4-yl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride.
What is the SMILES notation for N-(4-methoxy-7-piperidin-4-yl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride?
The canonical SMILES for N-(4-methoxy-7-piperidin-4-yl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride is COc1ccc(C2CCNCC2)c2sc(NC(=O)c3ccc(C)cc3)nc12.Cl.
What is the InChIKey of N-(4-methoxy-7-piperidin-4-yl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride?
The InChIKey is LYYYYRPPJVIPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S.ClH/c1-13-3-5-15(6-4-13)20(25)24-21-23-18-17(26-2)8-7-16(19(18)27-21)14-9-11-22-12-10-14;/h3-8,14,22H,9-12H2,1-2H3,(H,23,24,25);1H.
What are the key properties of N-(4-methoxy-7-piperidin-4-yl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride?
N-(4-methoxy-7-piperidin-4-yl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride has a molecular weight of 417.96 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-7-piperidin-4-yl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride is sourced from PubChem (CID 22719572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).