2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-bromo-4-methylphenyl)acetamide

C21H22BrN3OS — CID 2700135

IUPAC2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-bromo-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2CCC(c3nc4ccccc4s3)CC2)c(Br)c1
InChIInChI=1S/C21H22BrN3OS/c1-14-6-7-17(16(22)12-14)23-20(26)13-25-10-8-15(9-11-25)21-24-18-4-2-3-5-19(18)27-21/h2-7,12,15H,8-11,13H2,1H3,(H,23,26)
InChIKeyXBSDLYANIRIVLA-UHFFFAOYSA-N
MW444.40 g/mol
LogP5.19
Rot. Bonds4

About 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-bromo-4-methylphenyl)acetamide

2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-bromo-4-methylphenyl)acetamide (PubChem CID 2700135) has the molecular formula C21H22BrN3OS and a molecular weight of 444.40 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-bromo-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-bromo-4-methylphenyl)acetamide
PubChem CID2700135
Molecular FormulaC21H22BrN3OS
Molecular Weight444.40 g/mol
Exact Mass443.07
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-bromo-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2CCC(c3nc4ccccc4s3)CC2)c(Br)c1
InChIInChI=1S/C21H22BrN3OS/c1-14-6-7-17(16(22)12-14)23-20(26)13-25-10-8-15(9-11-25)21-24-18-4-2-3-5-19(18)27-21/h2-7,12,15H,8-11,13H2,1H3,(H,23,26)
InChIKeyXBSDLYANIRIVLA-UHFFFAOYSA-N
XLogP5.19
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.40
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide
CID 1437008
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-ethylphenyl)acetamide
CID 9337529
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2,6-dimethoxyphenyl)acetamide
CID 1429727
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 3670245
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9337460
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-butylacetamide
CID 31480507
N-(2-bromo-4-methylphenyl)-2-[4-(methylamino)piperidin-1-yl]acetamide;hydrochloride
CID 119923517
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 9135155
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 1429633
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 7435567
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 9389084
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 1498147

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-bromo-4-methylphenyl)acetamide?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-bromo-4-methylphenyl)acetamide (CID 2700135) is 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-bromo-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-bromo-4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-bromo-4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN2CCC(c3nc4ccccc4s3)CC2)c(Br)c1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-bromo-4-methylphenyl)acetamide?
The InChIKey is XBSDLYANIRIVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3OS/c1-14-6-7-17(16(22)12-14)23-20(26)13-25-10-8-15(9-11-25)21-24-18-4-2-3-5-19(18)27-21/h2-7,12,15H,8-11,13H2,1H3,(H,23,26).
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-bromo-4-methylphenyl)acetamide?
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-bromo-4-methylphenyl)acetamide has a molecular weight of 444.40 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-bromo-4-methylphenyl)acetamide is sourced from PubChem (CID 2700135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).