2-[4-(2-methyl-4-pyridinyl)phenyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide

C22H16F3N3O2S — CID 46927728

IUPAC2-[4-(2-methyl-4-pyridinyl)phenyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
SMILESCc1cc(-c2ccc(CC(=O)Nc3nc4ccc(OC(F)(F)F)cc4s3)cc2)ccn1
InChIInChI=1S/C22H16F3N3O2S/c1-13-10-16(8-9-26-13)15-4-2-14(3-5-15)11-20(29)28-21-27-18-7-6-17(12-19(18)31-21)30-22(23,24)25/h2-10,12H,11H2,1H3,(H,27,28,29)
InChIKeyFNPUNZWDANXGFD-UHFFFAOYSA-N
MW443.45 g/mol
LogP5.75
Rot. Bonds5

About 2-[4-(2-methyl-4-pyridinyl)phenyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide

2-[4-(2-methyl-4-pyridinyl)phenyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide (PubChem CID 46927728) has the molecular formula C22H16F3N3O2S and a molecular weight of 443.45 g/mol. Its IUPAC name is 2-[4-(2-methyl-4-pyridinyl)phenyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-(2-methyl-4-pyridinyl)phenyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
PubChem CID46927728
Molecular FormulaC22H16F3N3O2S
Molecular Weight443.45 g/mol
Exact Mass443.09
IUPAC Name2-[4-(2-methyl-4-pyridinyl)phenyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
SMILESCc1cc(-c2ccc(CC(=O)Nc3nc4ccc(OC(F)(F)F)cc4s3)cc2)ccn1
InChIInChI=1S/C22H16F3N3O2S/c1-13-10-16(8-9-26-13)15-4-2-14(3-5-15)11-20(29)28-21-27-18-7-6-17(12-19(18)31-21)30-22(23,24)25/h2-10,12H,11H2,1H3,(H,27,28,29)
InChIKeyFNPUNZWDANXGFD-UHFFFAOYSA-N
XLogP5.75
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.45
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-(2-(Thiazol-2-yl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-3-(2-phenylacetyl)thiourea
CID 11598848
N-(3-Fluoro-4-(thieno[3,2-b]pyridin-7-yloxy)phenylcarbamothioyl)-2-phenylacetamide
CID 24901699
1-(4-(2-(Methylthio)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-3-(2-phenylacetyl)thiourea
CID 24901700
3-(3-Fluoro-4-{[2-(pyrimidin-5-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 24901716
US10251893, Cpd 6
CID 46926811
2-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 748071
4-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 750191
6-Methoxy-N-(3-pyridinylmethyl)-2-benzothiazolamine
CID 834526
N-(6-methoxybenzo[d]thiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide
CID 16032473
N-(6-methoxybenzo[d]thiazol-2-yl)-2-phenyl-N-(pyridin-3-ylmethyl)acetamide
CID 16032494
3-[[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]carbamoylamino]-N-(2,2,2-trifluoroethyl)propanamide
CID 118721841
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 770971

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methyl-4-pyridinyl)phenyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of 2-[4-(2-methyl-4-pyridinyl)phenyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide (CID 46927728) is 2-[4-(2-methyl-4-pyridinyl)phenyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for 2-[4-(2-methyl-4-pyridinyl)phenyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for 2-[4-(2-methyl-4-pyridinyl)phenyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide is Cc1cc(-c2ccc(CC(=O)Nc3nc4ccc(OC(F)(F)F)cc4s3)cc2)ccn1.
What is the InChIKey of 2-[4-(2-methyl-4-pyridinyl)phenyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is FNPUNZWDANXGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O2S/c1-13-10-16(8-9-26-13)15-4-2-14(3-5-15)11-20(29)28-21-27-18-7-6-17(12-19(18)31-21)30-22(23,24)25/h2-10,12H,11H2,1H3,(H,27,28,29).
What are the key properties of 2-[4-(2-methyl-4-pyridinyl)phenyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide?
2-[4-(2-methyl-4-pyridinyl)phenyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 443.45 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methyl-4-pyridinyl)phenyl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 46927728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).