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

C28H28F3N3O4S — CID 146421233

IUPAC3-(4-morpholin-4-ylbutoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]naphthalene-2-carboxamide
SMILESO=C(Nc1nc2ccc(OCC(F)(F)F)cc2s1)c1cc2ccccc2cc1OCCCCN1CCOCC1
InChIInChI=1S/C28H28F3N3O4S/c29-28(30,31)18-38-21-7-8-23-25(17-21)39-27(32-23)33-26(35)22-15-19-5-1-2-6-20(19)16-24(22)37-12-4-3-9-34-10-13-36-14-11-34/h1-2,5-8,15-17H,3-4,9-14,18H2,(H,32,33,35)
InChIKeyHYBFBBRDPHQHKI-UHFFFAOYSA-N
MW559.61 g/mol
LogP6.13
Rot. Bonds10

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

3-(4-morpholin-4-ylbutoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]naphthalene-2-carboxamide (PubChem CID 146421233) has the molecular formula C28H28F3N3O4S and a molecular weight of 559.61 g/mol. Its IUPAC name is 3-(4-morpholin-4-ylbutoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]naphthalene-2-carboxamide.

Molecular Properties

Compound Name3-(4-morpholin-4-ylbutoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]naphthalene-2-carboxamide
PubChem CID146421233
Molecular FormulaC28H28F3N3O4S
Molecular Weight559.61 g/mol
Exact Mass559.18
IUPAC Name3-(4-morpholin-4-ylbutoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]naphthalene-2-carboxamide
SMILESO=C(Nc1nc2ccc(OCC(F)(F)F)cc2s1)c1cc2ccccc2cc1OCCCCN1CCOCC1
InChIInChI=1S/C28H28F3N3O4S/c29-28(30,31)18-38-21-7-8-23-25(17-21)39-27(32-23)33-26(35)22-15-19-5-1-2-6-20(19)16-24(22)37-12-4-3-9-34-10-13-36-14-11-34/h1-2,5-8,15-17H,3-4,9-14,18H2,(H,32,33,35)
InChIKeyHYBFBBRDPHQHKI-UHFFFAOYSA-N
XLogP6.13
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.61
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(4-morpholin-4-ylbutoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]naphthalene-2-carboxamide?
The IUPAC name of 3-(4-morpholin-4-ylbutoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]naphthalene-2-carboxamide (CID 146421233) is 3-(4-morpholin-4-ylbutoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]naphthalene-2-carboxamide.
What is the SMILES notation for 3-(4-morpholin-4-ylbutoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]naphthalene-2-carboxamide?
The canonical SMILES for 3-(4-morpholin-4-ylbutoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]naphthalene-2-carboxamide is O=C(Nc1nc2ccc(OCC(F)(F)F)cc2s1)c1cc2ccccc2cc1OCCCCN1CCOCC1.
What is the InChIKey of 3-(4-morpholin-4-ylbutoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]naphthalene-2-carboxamide?
The InChIKey is HYBFBBRDPHQHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O4S/c29-28(30,31)18-38-21-7-8-23-25(17-21)39-27(32-23)33-26(35)22-15-19-5-1-2-6-20(19)16-24(22)37-12-4-3-9-34-10-13-36-14-11-34/h1-2,5-8,15-17H,3-4,9-14,18H2,(H,32,33,35).
What are the key properties of 3-(4-morpholin-4-ylbutoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]naphthalene-2-carboxamide?
3-(4-morpholin-4-ylbutoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]naphthalene-2-carboxamide has a molecular weight of 559.61 g/mol, XLogP of 6.13, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-morpholin-4-ylbutoxy)-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]naphthalene-2-carboxamide is sourced from PubChem (CID 146421233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).