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

C22H17F3N4O2S — CID 155146734

IUPAC5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide
SMILESCC(NC(=O)c1cncc(-c2ccc3nc(N)sc3c2)c1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C22H17F3N4O2S/c1-12(16-4-2-3-5-18(16)31-22(23,24)25)28-20(30)15-8-14(10-27-11-15)13-6-7-17-19(9-13)32-21(26)29-17/h2-12H,1H3,(H2,26,29)(H,28,30)
InChIKeyWTWOEJCULZWJPA-UHFFFAOYSA-N
MW458.47 g/mol
LogP5.33
Rot. Bonds5

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

5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide (PubChem CID 155146734) has the molecular formula C22H17F3N4O2S and a molecular weight of 458.47 g/mol. Its IUPAC name is 5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide
PubChem CID155146734
Molecular FormulaC22H17F3N4O2S
Molecular Weight458.47 g/mol
Exact Mass458.10
IUPAC Name5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide
SMILESCC(NC(=O)c1cncc(-c2ccc3nc(N)sc3c2)c1)c1ccccc1OC(F)(F)F
InChIInChI=1S/C22H17F3N4O2S/c1-12(16-4-2-3-5-18(16)31-22(23,24)25)28-20(30)15-8-14(10-27-11-15)13-6-7-17-19(9-13)32-21(26)29-17/h2-12H,1H3,(H2,26,29)(H,28,30)
InChIKeyWTWOEJCULZWJPA-UHFFFAOYSA-N
XLogP5.33
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.47
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide?
The IUPAC name of 5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide (CID 155146734) is 5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide is CC(NC(=O)c1cncc(-c2ccc3nc(N)sc3c2)c1)c1ccccc1OC(F)(F)F.
What is the InChIKey of 5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide?
The InChIKey is WTWOEJCULZWJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O2S/c1-12(16-4-2-3-5-18(16)31-22(23,24)25)28-20(30)15-8-14(10-27-11-15)13-6-7-17-19(9-13)32-21(26)29-17/h2-12H,1H3,(H2,26,29)(H,28,30).
What are the key properties of 5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide?
5-(2-amino-1,3-benzothiazol-6-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide has a molecular weight of 458.47 g/mol, XLogP of 5.33, 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)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 155146734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).