2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(4-methylsulfonylphenyl)acetamide

C17H16FN3O3S2 — CID 90605928

IUPAC2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(4-methylsulfonylphenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(S(C)(=O)=O)cc1)c1nc2c(F)cccc2s1
InChIInChI=1S/C17H16FN3O3S2/c1-21(17-20-16-13(18)4-3-5-14(16)25-17)10-15(22)19-11-6-8-12(9-7-11)26(2,23)24/h3-9H,10H2,1-2H3,(H,19,22)
InChIKeySERSJDMKOZWQPH-UHFFFAOYSA-N
MW393.47 g/mol
LogP2.91
Rot. Bonds5

About 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(4-methylsulfonylphenyl)acetamide

2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(4-methylsulfonylphenyl)acetamide (PubChem CID 90605928) has the molecular formula C17H16FN3O3S2 and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(4-methylsulfonylphenyl)acetamide
PubChem CID90605928
Molecular FormulaC17H16FN3O3S2
Molecular Weight393.47 g/mol
Exact Mass393.06
IUPAC Name2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(4-methylsulfonylphenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(S(C)(=O)=O)cc1)c1nc2c(F)cccc2s1
InChIInChI=1S/C17H16FN3O3S2/c1-21(17-20-16-13(18)4-3-5-14(16)25-17)10-15(22)19-11-6-8-12(9-7-11)26(2,23)24/h3-9H,10H2,1-2H3,(H,19,22)
InChIKeySERSJDMKOZWQPH-UHFFFAOYSA-N
XLogP2.91
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1,3-benzothiazol-2-yl(methyl)amino]-N-(4-methylsulfonylphenyl)acetamide
CID 71790247
N-(3,4-dimethylphenyl)-2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetamide
CID 90605846
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(2-phenylethyl)acetamide
CID 90605786
N-(2,5-dimethoxyphenyl)-2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetamide
CID 90605850
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-methoxy-N-methylacetamide
CID 90605927
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(3-methoxypropyl)acetamide
CID 90605768
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]acetamide
CID 90605719
N-[(2-chlorophenyl)methyl]-2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetamide
CID 90605775
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(2-oxothiolan-3-yl)acetamide
CID 90605895
N-(4-acetamidophenyl)-2-[1,3-benzothiazol-2-yl(methyl)amino]acetamide
CID 90605410
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-(4-methylsulfonylphenyl)azetidine-3-carboxamide
CID 52908068
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(oxolan-2-ylmethyl)acetamide
CID 90605772

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(4-methylsulfonylphenyl)acetamide (CID 90605928) is 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(4-methylsulfonylphenyl)acetamide is CN(CC(=O)Nc1ccc(S(C)(=O)=O)cc1)c1nc2c(F)cccc2s1.
What is the InChIKey of 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(4-methylsulfonylphenyl)acetamide?
The InChIKey is SERSJDMKOZWQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3S2/c1-21(17-20-16-13(18)4-3-5-14(16)25-17)10-15(22)19-11-6-8-12(9-7-11)26(2,23)24/h3-9H,10H2,1-2H3,(H,19,22).
What are the key properties of 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(4-methylsulfonylphenyl)acetamide?
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(4-methylsulfonylphenyl)acetamide has a molecular weight of 393.47 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 90605928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).