2-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide

C21H22BrN3OS — CID 108760775

IUPAC2-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide
SMILESCC1CCN(Cc2ccc3nc(NC(=O)c4ccccc4Br)sc3c2)CC1
InChIInChI=1S/C21H22BrN3OS/c1-14-8-10-25(11-9-14)13-15-6-7-18-19(12-15)27-21(23-18)24-20(26)16-4-2-3-5-17(16)22/h2-7,12,14H,8-11,13H2,1H3,(H,23,24,26)
InChIKeyLHYFHKBSCDROIF-UHFFFAOYSA-N
MW444.40 g/mol
LogP5.54
Rot. Bonds4

About 2-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide

2-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide (PubChem CID 108760775) has the molecular formula C21H22BrN3OS and a molecular weight of 444.40 g/mol. Its IUPAC name is 2-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide
PubChem CID108760775
Molecular FormulaC21H22BrN3OS
Molecular Weight444.40 g/mol
Exact Mass443.07
IUPAC Name2-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide
SMILESCC1CCN(Cc2ccc3nc(NC(=O)c4ccccc4Br)sc3c2)CC1
InChIInChI=1S/C21H22BrN3OS/c1-14-8-10-25(11-9-14)13-15-6-7-18-19(12-15)27-21(23-18)24-20(26)16-4-2-3-5-17(16)22/h2-7,12,14H,8-11,13H2,1H3,(H,23,24,26)
InChIKeyLHYFHKBSCDROIF-UHFFFAOYSA-N
XLogP5.54
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 ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide
CID 108760784
5-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 108760794
3-methyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-1-benzofuran-2-carboxamide
CID 108811464
N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-phenoxyacetamide
CID 108737893
2-chloro-6-fluoro-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide
CID 108737927
3-methyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-nitrobenzamide
CID 108737916
1-benzyl-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 108760829
N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-oxo-1,3-dihydroindole-5-carboxamide
CID 108809057
4-(4-methylphenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide
CID 108737977
4-(4-fluorophenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide
CID 108737952
N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 108760791
2-(3,4-dimethylphenoxy)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]acetamide
CID 108760840

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide (CID 108760775) is 2-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide is CC1CCN(Cc2ccc3nc(NC(=O)c4ccccc4Br)sc3c2)CC1.
What is the InChIKey of 2-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is LHYFHKBSCDROIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3OS/c1-14-8-10-25(11-9-14)13-15-6-7-18-19(12-15)27-21(23-18)24-20(26)16-4-2-3-5-17(16)22/h2-7,12,14H,8-11,13H2,1H3,(H,23,24,26).
What are the key properties of 2-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide?
2-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 444.40 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 108760775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).