3-(2-morpholin-4-ylethoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]naphthalene-2-carboxamide

C26H24F3N3O4S — CID 146421237

IUPAC3-(2-morpholin-4-ylethoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]naphthalene-2-carboxamide
SMILESO=C(Nc1nc2ccc(OCC(F)(F)F)cc2s1)c1cc2ccccc2cc1OCCN1CCOCC1
InChIInChI=1S/C26H24F3N3O4S/c27-26(28,29)16-36-19-5-6-21-23(15-19)37-25(30-21)31-24(33)20-13-17-3-1-2-4-18(17)14-22(20)35-12-9-32-7-10-34-11-8-32/h1-6,13-15H,7-12,16H2,(H,30,31,33)
InChIKeyHGBUNQCSHXMJSO-UHFFFAOYSA-N
MW531.56 g/mol
LogP5.35
Rot. Bonds8

About 3-(2-morpholin-4-ylethoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]naphthalene-2-carboxamide

3-(2-morpholin-4-ylethoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]naphthalene-2-carboxamide (PubChem CID 146421237) has the molecular formula C26H24F3N3O4S and a molecular weight of 531.56 g/mol. Its IUPAC name is 3-(2-morpholin-4-ylethoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]naphthalene-2-carboxamide.

Molecular Properties

Compound Name3-(2-morpholin-4-ylethoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]naphthalene-2-carboxamide
PubChem CID146421237
Molecular FormulaC26H24F3N3O4S
Molecular Weight531.56 g/mol
Exact Mass531.14
IUPAC Name3-(2-morpholin-4-ylethoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]naphthalene-2-carboxamide
SMILESO=C(Nc1nc2ccc(OCC(F)(F)F)cc2s1)c1cc2ccccc2cc1OCCN1CCOCC1
InChIInChI=1S/C26H24F3N3O4S/c27-26(28,29)16-36-19-5-6-21-23(15-19)37-25(30-21)31-24(33)20-13-17-3-1-2-4-18(17)14-22(20)35-12-9-32-7-10-34-11-8-32/h1-6,13-15H,7-12,16H2,(H,30,31,33)
InChIKeyHGBUNQCSHXMJSO-UHFFFAOYSA-N
XLogP5.35
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.56
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-morpholin-4-ylethoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]naphthalene-2-carboxamide?
The IUPAC name of 3-(2-morpholin-4-ylethoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]naphthalene-2-carboxamide (CID 146421237) is 3-(2-morpholin-4-ylethoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]naphthalene-2-carboxamide.
What is the SMILES notation for 3-(2-morpholin-4-ylethoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]naphthalene-2-carboxamide?
The canonical SMILES for 3-(2-morpholin-4-ylethoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]naphthalene-2-carboxamide is O=C(Nc1nc2ccc(OCC(F)(F)F)cc2s1)c1cc2ccccc2cc1OCCN1CCOCC1.
What is the InChIKey of 3-(2-morpholin-4-ylethoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]naphthalene-2-carboxamide?
The InChIKey is HGBUNQCSHXMJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O4S/c27-26(28,29)16-36-19-5-6-21-23(15-19)37-25(30-21)31-24(33)20-13-17-3-1-2-4-18(17)14-22(20)35-12-9-32-7-10-34-11-8-32/h1-6,13-15H,7-12,16H2,(H,30,31,33).
What are the key properties of 3-(2-morpholin-4-ylethoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]naphthalene-2-carboxamide?
3-(2-morpholin-4-ylethoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]naphthalene-2-carboxamide has a molecular weight of 531.56 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-morpholin-4-ylethoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]naphthalene-2-carboxamide is sourced from PubChem (CID 146421237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).