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

C22H16F4N4O3S — CID 155146827

IUPAC5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)NCc1cc(OC(F)(F)F)ccc1F
InChIInChI=1S/C22H16F4N4O3S/c1-32-20-15(7-12(9-29-20)11-2-5-17-18(8-11)34-21(27)30-17)19(31)28-10-13-6-14(3-4-16(13)23)33-22(24,25)26/h2-9H,10H2,1H3,(H2,27,30)(H,28,31)
InChIKeyAOSAFUJHDGALJA-UHFFFAOYSA-N
MW492.45 g/mol
LogP4.92
Rot. Bonds6

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

5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide (PubChem CID 155146827) has the molecular formula C22H16F4N4O3S and a molecular weight of 492.45 g/mol. Its IUPAC name is 5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide.

Molecular Properties

Compound Name5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide
PubChem CID155146827
Molecular FormulaC22H16F4N4O3S
Molecular Weight492.45 g/mol
Exact Mass492.09
IUPAC Name5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)NCc1cc(OC(F)(F)F)ccc1F
InChIInChI=1S/C22H16F4N4O3S/c1-32-20-15(7-12(9-29-20)11-2-5-17-18(8-11)34-21(27)30-17)19(31)28-10-13-6-14(3-4-16(13)23)33-22(24,25)26/h2-9H,10H2,1H3,(H2,27,30)(H,28,31)
InChIKeyAOSAFUJHDGALJA-UHFFFAOYSA-N
XLogP4.92
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 54.92
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-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide?
The IUPAC name of 5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide (CID 155146827) is 5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide.
What is the SMILES notation for 5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide?
The canonical SMILES for 5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide is COc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)NCc1cc(OC(F)(F)F)ccc1F.
What is the InChIKey of 5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide?
The InChIKey is AOSAFUJHDGALJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4O3S/c1-32-20-15(7-12(9-29-20)11-2-5-17-18(8-11)34-21(27)30-17)19(31)28-10-13-6-14(3-4-16(13)23)33-22(24,25)26/h2-9H,10H2,1H3,(H2,27,30)(H,28,31).
What are the key properties of 5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide?
5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide has a molecular weight of 492.45 g/mol, XLogP of 4.92, 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-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 155146827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).