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

C24H28FN3O2S2 — CID 29073924

IUPACN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCc1cc2nc(N(CCCN3CCOCC3)C(=O)CSc3ccc(F)cc3)sc2cc1C
InChIInChI=1S/C24H28FN3O2S2/c1-17-14-21-22(15-18(17)2)32-24(26-21)28(9-3-8-27-10-12-30-13-11-27)23(29)16-31-20-6-4-19(25)5-7-20/h4-7,14-15H,3,8-13,16H2,1-2H3
InChIKeyNMNNELPMIIIAHK-UHFFFAOYSA-N
MW473.64 g/mol
LogP4.90
Rot. Bonds8

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

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide (PubChem CID 29073924) has the molecular formula C24H28FN3O2S2 and a molecular weight of 473.64 g/mol. Its IUPAC name is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide.

Molecular Properties

Compound NameN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
PubChem CID29073924
Molecular FormulaC24H28FN3O2S2
Molecular Weight473.64 g/mol
Exact Mass473.16
IUPAC NameN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCc1cc2nc(N(CCCN3CCOCC3)C(=O)CSc3ccc(F)cc3)sc2cc1C
InChIInChI=1S/C24H28FN3O2S2/c1-17-14-21-22(15-18(17)2)32-24(26-21)28(9-3-8-27-10-12-30-13-11-27)23(29)16-31-20-6-4-19(25)5-7-20/h4-7,14-15H,3,8-13,16H2,1-2H3
InChIKeyNMNNELPMIIIAHK-UHFFFAOYSA-N
XLogP4.90
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 29073992
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 29071395
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 44937074
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride
CID 44937599
N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide
CID 41016581
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 29159881
2-(4-fluorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 29070481
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride
CID 44937800
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 44937308
2-(2,4-dimethylphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 29071686
2-(4-chlorophenyl)sulfanyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 29072210
4-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29073730

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide?
The IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide (CID 29073924) is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide.
What is the SMILES notation for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide?
The canonical SMILES for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide is Cc1cc2nc(N(CCCN3CCOCC3)C(=O)CSc3ccc(F)cc3)sc2cc1C.
What is the InChIKey of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide?
The InChIKey is NMNNELPMIIIAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2S2/c1-17-14-21-22(15-18(17)2)32-24(26-21)28(9-3-8-27-10-12-30-13-11-27)23(29)16-31-20-6-4-19(25)5-7-20/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)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide?
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide has a molecular weight of 473.64 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 29073924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).