N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide

C23H28FN3OS2 — CID 41016581

IUPACN-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide
SMILESCCN(CC)CCN(C(=O)CSc1ccc(F)cc1)c1nc2cc(C)c(C)cc2s1
InChIInChI=1S/C23H28FN3OS2/c1-5-26(6-2)11-12-27(22(28)15-29-19-9-7-18(24)8-10-19)23-25-20-13-16(3)17(4)14-21(20)30-23/h7-10,13-14H,5-6,11-12,15H2,1-4H3
InChIKeyUHJWVTYGWOVSET-UHFFFAOYSA-N
MW445.63 g/mol
LogP5.52
Rot. Bonds9

About N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide

N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide (PubChem CID 41016581) has the molecular formula C23H28FN3OS2 and a molecular weight of 445.63 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide
PubChem CID41016581
Molecular FormulaC23H28FN3OS2
Molecular Weight445.63 g/mol
Exact Mass445.17
IUPAC NameN-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide
SMILESCCN(CC)CCN(C(=O)CSc1ccc(F)cc1)c1nc2cc(C)c(C)cc2s1
InChIInChI=1S/C23H28FN3OS2/c1-5-26(6-2)11-12-27(22(28)15-29-19-9-7-18(24)8-10-19)23-25-20-13-16(3)17(4)14-21(20)30-23/h7-10,13-14H,5-6,11-12,15H2,1-4H3
InChIKeyUHJWVTYGWOVSET-UHFFFAOYSA-N
XLogP5.52
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.63
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44947419
N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride
CID 44927747
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide
CID 25322034
N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44927654
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide
CID 41026388
N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 41016505
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 29073924
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 26843380
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-methylphenyl)sulfanylacetamide;hydrochloride
CID 44927649
N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide;hydrochloride
CID 44927762
N-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44947274
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride
CID 44927578

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide (CID 41016581) is N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide is CCN(CC)CCN(C(=O)CSc1ccc(F)cc1)c1nc2cc(C)c(C)cc2s1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide?
The InChIKey is UHJWVTYGWOVSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3OS2/c1-5-26(6-2)11-12-27(22(28)15-29-19-9-7-18(24)8-10-19)23-25-20-13-16(3)17(4)14-21(20)30-23/h7-10,13-14H,5-6,11-12,15H2,1-4H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide?
N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide has a molecular weight of 445.63 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide is sourced from PubChem (CID 41016581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).