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

C23H26ClN3O2S — CID 29073730

IUPAC4-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCc1cc2nc(N(CCCN3CCOCC3)C(=O)c3ccc(Cl)cc3)sc2cc1C
InChIInChI=1S/C23H26ClN3O2S/c1-16-14-20-21(15-17(16)2)30-23(25-20)27(9-3-8-26-10-12-29-13-11-26)22(28)18-4-6-19(24)7-5-18/h4-7,14-15H,3,8-13H2,1-2H3
InChIKeyBMVBMLFVGWPDQM-UHFFFAOYSA-N
MW444.00 g/mol
LogP4.94
Rot. Bonds6

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

4-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 29073730) has the molecular formula C23H26ClN3O2S and a molecular weight of 444.00 g/mol. Its IUPAC name is 4-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
PubChem CID29073730
Molecular FormulaC23H26ClN3O2S
Molecular Weight444.00 g/mol
Exact Mass443.14
IUPAC Name4-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCc1cc2nc(N(CCCN3CCOCC3)C(=O)c3ccc(Cl)cc3)sc2cc1C
InChIInChI=1S/C23H26ClN3O2S/c1-16-14-20-21(15-17(16)2)30-23(25-20)27(9-3-8-26-10-12-29-13-11-26)22(28)18-4-6-19(24)7-5-18/h4-7,14-15H,3,8-13H2,1-2H3
InChIKeyBMVBMLFVGWPDQM-UHFFFAOYSA-N
XLogP4.94
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.00
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzoyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999845
4-[bis(prop-2-enyl)sulfamoyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999863
3-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide
CID 43999856
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide
CID 29073804
N-(6-chloro-1,3-benzothiazol-2-yl)-4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 7622683
2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29073752
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138825
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999891
4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999892
4-chloro-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29137744
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 29073992
4-chloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29068895

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?
The IUPAC name of 4-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (CID 29073730) is 4-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.
What is the SMILES notation for 4-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?
The canonical SMILES for 4-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is Cc1cc2nc(N(CCCN3CCOCC3)C(=O)c3ccc(Cl)cc3)sc2cc1C.
What is the InChIKey of 4-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?
The InChIKey is BMVBMLFVGWPDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2S/c1-16-14-20-21(15-17(16)2)30-23(25-20)27(9-3-8-26-10-12-29-13-11-26)22(28)18-4-6-19(24)7-5-18/h4-7,14-15H,3,8-13H2,1-2H3.
What are the key properties of 4-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?
4-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 444.00 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 29073730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).