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

C24H28FN3O2S — CID 29073992

IUPACN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCc1cc2nc(N(CCCN3CCOCC3)C(=O)Cc3ccc(F)cc3)sc2cc1C
InChIInChI=1S/C24H28FN3O2S/c1-17-14-21-22(15-18(17)2)31-24(26-21)28(9-3-8-27-10-12-30-13-11-27)23(29)16-19-4-6-20(25)7-5-19/h4-7,14-15H,3,8-13,16H2,1-2H3
InChIKeyHBQPENMROCOIPG-UHFFFAOYSA-N
MW441.57 g/mol
LogP4.35
Rot. Bonds7

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

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)acetamide (PubChem CID 29073992) has the molecular formula C24H28FN3O2S and a molecular weight of 441.57 g/mol. Its IUPAC name is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)acetamide.

Molecular Properties

Compound NameN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)acetamide
PubChem CID29073992
Molecular FormulaC24H28FN3O2S
Molecular Weight441.57 g/mol
Exact Mass441.19
IUPAC NameN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCc1cc2nc(N(CCCN3CCOCC3)C(=O)Cc3ccc(F)cc3)sc2cc1C
InChIInChI=1S/C24H28FN3O2S/c1-17-14-21-22(15-18(17)2)31-24(26-21)28(9-3-8-27-10-12-30-13-11-27)23(29)16-19-4-6-20(25)7-5-19/h4-7,14-15H,3,8-13,16H2,1-2H3
InChIKeyHBQPENMROCOIPG-UHFFFAOYSA-N
XLogP4.35
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 29070481
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 29073924
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 44935936
2-(4-fluorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 7622597
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride
CID 18583330
2-(2,4-dimethylphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 29071686
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 29138110
4-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29073730
2-(4-ethoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 30715450
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 29069434
4-benzoyl-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999845
2-bromo-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29073752

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)acetamide?
The IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)acetamide (CID 29073992) is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)acetamide.
What is the SMILES notation for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)acetamide?
The canonical SMILES for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)acetamide is Cc1cc2nc(N(CCCN3CCOCC3)C(=O)Cc3ccc(F)cc3)sc2cc1C.
What is the InChIKey of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)acetamide?
The InChIKey is HBQPENMROCOIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2S/c1-17-14-21-22(15-18(17)2)31-24(26-21)28(9-3-8-27-10-12-30-13-11-27)23(29)16-19-4-6-20(25)7-5-19/h4-7,14-15H,3,8-13,16H2,1-2H3.
What are the key properties of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)acetamide?
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)acetamide has a molecular weight of 441.57 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 29073992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).