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

C21H23F2N3OS2 — CID 41026388

IUPACN-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide
SMILESCCN(CC)CCN(C(=O)CSc1ccc(F)cc1)c1nc2c(F)cccc2s1
InChIInChI=1S/C21H23F2N3OS2/c1-3-25(4-2)12-13-26(19(27)14-28-16-10-8-15(22)9-11-16)21-24-20-17(23)6-5-7-18(20)29-21/h5-11H,3-4,12-14H2,1-2H3
InChIKeyBIKXBFWZEOARRO-UHFFFAOYSA-N
MW435.57 g/mol
LogP5.04
Rot. Bonds9

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

N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide (PubChem CID 41026388) has the molecular formula C21H23F2N3OS2 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide
PubChem CID41026388
Molecular FormulaC21H23F2N3OS2
Molecular Weight435.57 g/mol
Exact Mass435.13
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide
SMILESCCN(CC)CCN(C(=O)CSc1ccc(F)cc1)c1nc2c(F)cccc2s1
InChIInChI=1S/C21H23F2N3OS2/c1-3-25(4-2)12-13-26(19(27)14-28-16-10-8-15(22)9-11-16)21-24-20-17(23)6-5-7-18(20)29-21/h5-11H,3-4,12-14H2,1-2H3
InChIKeyBIKXBFWZEOARRO-UHFFFAOYSA-N
XLogP5.04
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride
CID 44931774
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide
CID 25322034
2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44927690
N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide
CID 41016581
2-[(4-fluoro-1,3-benzothiazol-2-yl)-[2-(4-methylphenyl)sulfanylacetyl]amino]ethyl-dimethylazanium
CID 7577135
N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44947419
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 41004689
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide
CID 41026342
N-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride
CID 44931753
3-[(4-fluoro-1,3-benzothiazol-2-yl)-(2-phenylsulfanylacetyl)amino]propyl-dimethylazanium
CID 7577141
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide
CID 41086787
N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 18576539

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide (CID 41026388) is N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide is CCN(CC)CCN(C(=O)CSc1ccc(F)cc1)c1nc2c(F)cccc2s1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide?
The InChIKey is BIKXBFWZEOARRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3OS2/c1-3-25(4-2)12-13-26(19(27)14-28-16-10-8-15(22)9-11-16)21-24-20-17(23)6-5-7-18(20)29-21/h5-11H,3-4,12-14H2,1-2H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide?
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide has a molecular weight of 435.57 g/mol, XLogP of 5.04, 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-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide is sourced from PubChem (CID 41026388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).