5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide

C23H18F4N4O3S — CID 155153287

IUPAC5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)NC(C)c1c(F)cccc1OC(F)(F)F
InChIInChI=1S/C23H18F4N4O3S/c1-11(19-15(24)4-3-5-17(19)34-23(25,26)27)30-20(32)14-8-13(10-29-21(14)33-2)12-6-7-16-18(9-12)35-22(28)31-16/h3-11H,1-2H3,(H2,28,31)(H,30,32)
InChIKeyTVTVKIVETVOQKA-UHFFFAOYSA-N
MW506.48 g/mol
LogP5.48
Rot. Bonds6

About 5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide

5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide (PubChem CID 155153287) has the molecular formula C23H18F4N4O3S and a molecular weight of 506.48 g/mol. Its IUPAC name is 5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide.

Molecular Properties

Compound Name5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide
PubChem CID155153287
Molecular FormulaC23H18F4N4O3S
Molecular Weight506.48 g/mol
Exact Mass506.10
IUPAC Name5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)NC(C)c1c(F)cccc1OC(F)(F)F
InChIInChI=1S/C23H18F4N4O3S/c1-11(19-15(24)4-3-5-17(19)34-23(25,26)27)30-20(32)14-8-13(10-29-21(14)33-2)12-6-7-16-18(9-12)35-22(28)31-16/h3-11H,1-2H3,(H2,28,31)(H,30,32)
InChIKeyTVTVKIVETVOQKA-UHFFFAOYSA-N
XLogP5.48
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.48
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide?
The IUPAC name of 5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide (CID 155153287) is 5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide.
What is the SMILES notation for 5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide?
The canonical SMILES for 5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide is COc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)NC(C)c1c(F)cccc1OC(F)(F)F.
What is the InChIKey of 5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide?
The InChIKey is TVTVKIVETVOQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N4O3S/c1-11(19-15(24)4-3-5-17(19)34-23(25,26)27)30-20(32)14-8-13(10-29-21(14)33-2)12-6-7-16-18(9-12)35-22(28)31-16/h3-11H,1-2H3,(H2,28,31)(H,30,32).
What are the key properties of 5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide?
5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide has a molecular weight of 506.48 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-fluoro-6-(trifluoromethoxy)phenyl]ethyl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 155153287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).