N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide

C22H16F3N3O2S — CID 18582093

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide
SMILESCOc1ccc2nc(N(Cc3ccccn3)C(=O)c3cccc(C(F)(F)F)c3)sc2c1
InChIInChI=1S/C22H16F3N3O2S/c1-30-17-8-9-18-19(12-17)31-21(27-18)28(13-16-7-2-3-10-26-16)20(29)14-5-4-6-15(11-14)22(23,24)25/h2-12H,13H2,1H3
InChIKeyNYNZZWQERVMDAR-UHFFFAOYSA-N
MW443.45 g/mol
LogP5.57
Rot. Bonds5

About N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide (PubChem CID 18582093) has the molecular formula C22H16F3N3O2S and a molecular weight of 443.45 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide
PubChem CID18582093
Molecular FormulaC22H16F3N3O2S
Molecular Weight443.45 g/mol
Exact Mass443.09
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide
SMILESCOc1ccc2nc(N(Cc3ccccn3)C(=O)c3cccc(C(F)(F)F)c3)sc2c1
InChIInChI=1S/C22H16F3N3O2S/c1-30-17-8-9-18-19(12-17)31-21(27-18)28(13-16-7-2-3-10-26-16)20(29)14-5-4-6-15(11-14)22(23,24)25/h2-12H,13H2,1H3
InChIKeyNYNZZWQERVMDAR-UHFFFAOYSA-N
XLogP5.57
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.45
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide (CID 18582093) is N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide is COc1ccc2nc(N(Cc3ccccn3)C(=O)c3cccc(C(F)(F)F)c3)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide?
The InChIKey is NYNZZWQERVMDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O2S/c1-30-17-8-9-18-19(12-17)31-21(27-18)28(13-16-7-2-3-10-26-16)20(29)14-5-4-6-15(11-14)22(23,24)25/h2-12H,13H2,1H3.
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide has a molecular weight of 443.45 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 18582093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).