2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

C23H26BrN3O2S — CID 29073752

IUPAC2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCc1cc2nc(N(CCCN3CCOCC3)C(=O)c3ccccc3Br)sc2cc1C
InChIInChI=1S/C23H26BrN3O2S/c1-16-14-20-21(15-17(16)2)30-23(25-20)27(9-5-8-26-10-12-29-13-11-26)22(28)18-6-3-4-7-19(18)24/h3-4,6-7,14-15H,5,8-13H2,1-2H3
InChIKeyZMDUDSAPKTXGPV-UHFFFAOYSA-N
MW488.45 g/mol
LogP5.04
Rot. Bonds6

About 2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 29073752) has the molecular formula C23H26BrN3O2S and a molecular weight of 488.45 g/mol. Its IUPAC name is 2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

Compound Name2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
PubChem CID29073752
Molecular FormulaC23H26BrN3O2S
Molecular Weight488.45 g/mol
Exact Mass487.09
IUPAC Name2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCc1cc2nc(N(CCCN3CCOCC3)C(=O)c3ccccc3Br)sc2cc1C
InChIInChI=1S/C23H26BrN3O2S/c1-16-14-20-21(15-17(16)2)30-23(25-20)27(9-5-8-26-10-12-29-13-11-26)22(28)18-6-3-4-7-19(18)24/h3-4,6-7,14-15H,5,8-13H2,1-2H3
InChIKeyZMDUDSAPKTXGPV-UHFFFAOYSA-N
XLogP5.04
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.45
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29070229
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071009
4-benzoyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999845
methyl 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate
CID 43997863
4-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29073730
3-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide
CID 43999856
2-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29069473
N-(6-bromo-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071769
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide
CID 29073804
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)naphthalene-1-carboxamide;hydrochloride
CID 44935094
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 29073992
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrothiophene-2-carboxamide
CID 29073781

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?
The IUPAC name of 2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (CID 29073752) is 2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.
What is the SMILES notation for 2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?
The canonical SMILES for 2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is Cc1cc2nc(N(CCCN3CCOCC3)C(=O)c3ccccc3Br)sc2cc1C.
What is the InChIKey of 2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?
The InChIKey is ZMDUDSAPKTXGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O2S/c1-16-14-20-21(15-17(16)2)30-23(25-20)27(9-5-8-26-10-12-29-13-11-26)22(28)18-6-3-4-7-19(18)24/h3-4,6-7,14-15H,5,8-13H2,1-2H3.
What are the key properties of 2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?
2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 488.45 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 29073752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).