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

C22H17F3N4O3S — CID 155146816

IUPAC5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide
SMILESCOc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C22H17F3N4O3S/c1-31-20-15(19(30)27-10-13-4-2-3-5-17(13)32-22(23,24)25)8-14(11-28-20)12-6-7-16-18(9-12)33-21(26)29-16/h2-9,11H,10H2,1H3,(H2,26,29)(H,27,30)
InChIKeySGFNTILXOVULMU-UHFFFAOYSA-N
MW474.46 g/mol
LogP4.78
Rot. Bonds6

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

5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide (PubChem CID 155146816) has the molecular formula C22H17F3N4O3S and a molecular weight of 474.46 g/mol. Its IUPAC name is 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide
PubChem CID155146816
Molecular FormulaC22H17F3N4O3S
Molecular Weight474.46 g/mol
Exact Mass474.10
IUPAC Name5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide
SMILESCOc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C22H17F3N4O3S/c1-31-20-15(19(30)27-10-13-4-2-3-5-17(13)32-22(23,24)25)8-14(11-28-20)12-6-7-16-18(9-12)33-21(26)29-16/h2-9,11H,10H2,1H3,(H2,26,29)(H,27,30)
InChIKeySGFNTILXOVULMU-UHFFFAOYSA-N
XLogP4.78
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 54.78
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)-2-methoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide (CID 155146816) is 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide is COc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)NCc1ccccc1OC(F)(F)F.
What is the InChIKey of 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is SGFNTILXOVULMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O3S/c1-31-20-15(19(30)27-10-13-4-2-3-5-17(13)32-22(23,24)25)8-14(11-28-20)12-6-7-16-18(9-12)33-21(26)29-16/h2-9,11H,10H2,1H3,(H2,26,29)(H,27,30).
What are the key properties of 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide?
5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 474.46 g/mol, XLogP of 4.78, 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)-2-methoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 155146816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).