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

C23H19F3N4O3S — CID 155146752

IUPAC5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxy-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide
SMILESCOc1ncc(C(=O)NC(C)c2ccccc2OC(F)(F)F)cc1-c1ccc2nc(N)sc2c1
InChIInChI=1S/C23H19F3N4O3S/c1-12(15-5-3-4-6-18(15)33-23(24,25)26)29-20(31)14-9-16(21(32-2)28-11-14)13-7-8-17-19(10-13)34-22(27)30-17/h3-12H,1-2H3,(H2,27,30)(H,29,31)
InChIKeyYWDNGRBKGWUSKG-UHFFFAOYSA-N
MW488.49 g/mol
LogP5.34
Rot. Bonds6

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

5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxy-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide (PubChem CID 155146752) has the molecular formula C23H19F3N4O3S and a molecular weight of 488.49 g/mol. Its IUPAC name is 5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxy-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxy-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide
PubChem CID155146752
Molecular FormulaC23H19F3N4O3S
Molecular Weight488.49 g/mol
Exact Mass488.11
IUPAC Name5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxy-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide
SMILESCOc1ncc(C(=O)NC(C)c2ccccc2OC(F)(F)F)cc1-c1ccc2nc(N)sc2c1
InChIInChI=1S/C23H19F3N4O3S/c1-12(15-5-3-4-6-18(15)33-23(24,25)26)29-20(31)14-9-16(21(32-2)28-11-14)13-7-8-17-19(10-13)34-22(27)30-17/h3-12H,1-2H3,(H2,27,30)(H,29,31)
InChIKeyYWDNGRBKGWUSKG-UHFFFAOYSA-N
XLogP5.34
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.49
LogP ≤ 55.34
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)-6-methoxy-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide?
The IUPAC name of 5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxy-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide (CID 155146752) is 5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxy-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxy-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxy-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide is COc1ncc(C(=O)NC(C)c2ccccc2OC(F)(F)F)cc1-c1ccc2nc(N)sc2c1.
What is the InChIKey of 5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxy-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide?
The InChIKey is YWDNGRBKGWUSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O3S/c1-12(15-5-3-4-6-18(15)33-23(24,25)26)29-20(31)14-9-16(21(32-2)28-11-14)13-7-8-17-19(10-13)34-22(27)30-17/h3-12H,1-2H3,(H2,27,30)(H,29,31).
What are the key properties of 5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxy-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide?
5-(2-amino-1,3-benzothiazol-6-yl)-6-methoxy-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide has a molecular weight of 488.49 g/mol, XLogP of 5.34, 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)-6-methoxy-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 155146752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).