1-(6-bromo-1,3-benzothiazol-2-yl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide

C21H22BrN3OS — CID 20886642

IUPAC1-(6-bromo-1,3-benzothiazol-2-yl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
SMILESCc1ccc(CNC(=O)C2CCN(c3nc4ccc(Br)cc4s3)CC2)cc1
InChIInChI=1S/C21H22BrN3OS/c1-14-2-4-15(5-3-14)13-23-20(26)16-8-10-25(11-9-16)21-24-18-7-6-17(22)12-19(18)27-21/h2-7,12,16H,8-11,13H2,1H3,(H,23,26)
InChIKeyARLOYORVRQMBNG-UHFFFAOYSA-N
MW444.40 g/mol
LogP4.90
Rot. Bonds4

About 1-(6-bromo-1,3-benzothiazol-2-yl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide

1-(6-bromo-1,3-benzothiazol-2-yl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide (PubChem CID 20886642) has the molecular formula C21H22BrN3OS and a molecular weight of 444.40 g/mol. Its IUPAC name is 1-(6-bromo-1,3-benzothiazol-2-yl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(6-bromo-1,3-benzothiazol-2-yl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
PubChem CID20886642
Molecular FormulaC21H22BrN3OS
Molecular Weight444.40 g/mol
Exact Mass443.07
IUPAC Name1-(6-bromo-1,3-benzothiazol-2-yl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
SMILESCc1ccc(CNC(=O)C2CCN(c3nc4ccc(Br)cc4s3)CC2)cc1
InChIInChI=1S/C21H22BrN3OS/c1-14-2-4-15(5-3-14)13-23-20(26)16-8-10-25(11-9-16)21-24-18-7-6-17(22)12-19(18)27-21/h2-7,12,16H,8-11,13H2,1H3,(H,23,26)
InChIKeyARLOYORVRQMBNG-UHFFFAOYSA-N
XLogP4.90
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-chlorophenyl)methyl]-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 122176207
N-[2-(4-chlorophenyl)ethyl]-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90611356
1-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide
CID 90611407
N-[(2-methoxyphenyl)methyl]-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 20886703
N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 22422089
N-(3,3-diphenylpropyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90611269
N-[2-(4-fluorophenoxy)ethyl]-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90611206
2-[4-[(2-methoxy-4-pyridinyl)methylcarbamoyl]piperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid
CID 166127568
1-(6-methyl-1,3-benzothiazol-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
CID 90611413
1-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-methylbutyl)piperidine-4-carboxamide
CID 15987809
N-[(3-bromophenyl)methyl]-2-(4-methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxamide
CID 20886690
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(4-methoxyphenyl)methyl]azetidine-3-carboxamide
CID 90604201

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1,3-benzothiazol-2-yl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-(6-bromo-1,3-benzothiazol-2-yl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide (CID 20886642) is 1-(6-bromo-1,3-benzothiazol-2-yl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(6-bromo-1,3-benzothiazol-2-yl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(6-bromo-1,3-benzothiazol-2-yl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide is Cc1ccc(CNC(=O)C2CCN(c3nc4ccc(Br)cc4s3)CC2)cc1.
What is the InChIKey of 1-(6-bromo-1,3-benzothiazol-2-yl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is ARLOYORVRQMBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3OS/c1-14-2-4-15(5-3-14)13-23-20(26)16-8-10-25(11-9-16)21-24-18-7-6-17(22)12-19(18)27-21/h2-7,12,16H,8-11,13H2,1H3,(H,23,26).
What are the key properties of 1-(6-bromo-1,3-benzothiazol-2-yl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide?
1-(6-bromo-1,3-benzothiazol-2-yl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 444.40 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1,3-benzothiazol-2-yl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 20886642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).