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

C22H16ClF3N4O2S — CID 155146701

IUPAC5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide
SMILESCC(NC(=O)c1cnc(Cl)c(-c2ccc3nc(N)sc3c2)c1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C22H16ClF3N4O2S/c1-11(14-4-2-3-5-17(14)32-22(24,25)26)29-20(31)13-8-15(19(23)28-10-13)12-6-7-16-18(9-12)33-21(27)30-16/h2-11H,1H3,(H2,27,30)(H,29,31)
InChIKeyAQXKZFQMAWDKLZ-UHFFFAOYSA-N
MW492.91 g/mol
LogP5.98
Rot. Bonds5

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

5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide (PubChem CID 155146701) has the molecular formula C22H16ClF3N4O2S and a molecular weight of 492.91 g/mol. Its IUPAC name is 5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide
PubChem CID155146701
Molecular FormulaC22H16ClF3N4O2S
Molecular Weight492.91 g/mol
Exact Mass492.06
IUPAC Name5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide
SMILESCC(NC(=O)c1cnc(Cl)c(-c2ccc3nc(N)sc3c2)c1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C22H16ClF3N4O2S/c1-11(14-4-2-3-5-17(14)32-22(24,25)26)29-20(31)13-8-15(19(23)28-10-13)12-6-7-16-18(9-12)33-21(27)30-16/h2-11H,1H3,(H2,27,30)(H,29,31)
InChIKeyAQXKZFQMAWDKLZ-UHFFFAOYSA-N
XLogP5.98
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.91
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide?
The IUPAC name of 5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide (CID 155146701) is 5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide is CC(NC(=O)c1cnc(Cl)c(-c2ccc3nc(N)sc3c2)c1)c1ccccc1OC(F)(F)F.
What is the InChIKey of 5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide?
The InChIKey is AQXKZFQMAWDKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O2S/c1-11(14-4-2-3-5-17(14)32-22(24,25)26)29-20(31)13-8-15(19(23)28-10-13)12-6-7-16-18(9-12)33-21(27)30-16/h2-11H,1H3,(H2,27,30)(H,29,31).
What are the key properties of 5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide?
5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide has a molecular weight of 492.91 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 155146701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).