N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenoxybenzamide

C25H24BrN3O2S — CID 43963700

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenoxybenzamide
SMILESCN(C)CCCN(C(=O)c1cccc(Oc2ccccc2)c1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C25H24BrN3O2S/c1-28(2)14-7-15-29(25-27-22-13-12-19(26)17-23(22)32-25)24(30)18-8-6-11-21(16-18)31-20-9-4-3-5-10-20/h3-6,8-13,16-17H,7,14-15H2,1-2H3
InChIKeyLCMATWMNPHSDTN-UHFFFAOYSA-N
MW510.46 g/mol
LogP6.45
Rot. Bonds8

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenoxybenzamide

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenoxybenzamide (PubChem CID 43963700) has the molecular formula C25H24BrN3O2S and a molecular weight of 510.46 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenoxybenzamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenoxybenzamide
PubChem CID43963700
Molecular FormulaC25H24BrN3O2S
Molecular Weight510.46 g/mol
Exact Mass509.08
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenoxybenzamide
SMILESCN(C)CCCN(C(=O)c1cccc(Oc2ccccc2)c1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C25H24BrN3O2S/c1-28(2)14-7-15-29(25-27-22-13-12-19(26)17-23(22)32-25)24(30)18-8-6-11-21(16-18)31-20-9-4-3-5-10-20/h3-6,8-13,16-17H,7,14-15H2,1-2H3
InChIKeyLCMATWMNPHSDTN-UHFFFAOYSA-N
XLogP6.45
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.46
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenoxybenzamide
CID 16808630
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-fluorobenzamide
CID 16799074
N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide
CID 43964116
N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide;hydrochloride
CID 44922996
4-acetyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 16808696
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methoxybenzamide
CID 18563990
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-phenoxybenzamide
CID 43963865
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide
CID 18563988
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-propan-2-yloxybenzamide;hydrochloride
CID 44930035
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 43963684
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 7512201
N-(6-bromo-1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44923323

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenoxybenzamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenoxybenzamide (CID 43963700) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenoxybenzamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenoxybenzamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenoxybenzamide is CN(C)CCCN(C(=O)c1cccc(Oc2ccccc2)c1)c1nc2ccc(Br)cc2s1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenoxybenzamide?
The InChIKey is LCMATWMNPHSDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O2S/c1-28(2)14-7-15-29(25-27-22-13-12-19(26)17-23(22)32-25)24(30)18-8-6-11-21(16-18)31-20-9-4-3-5-10-20/h3-6,8-13,16-17H,7,14-15H2,1-2H3.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenoxybenzamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenoxybenzamide has a molecular weight of 510.46 g/mol, XLogP of 6.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenoxybenzamide is sourced from PubChem (CID 43963700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).