3-(1,3-benzothiazol-2-yl)-N-[4-(cyanomethyl)phenyl]-4,4,4-trifluoro-3-hydroxybutanamide

C19H14F3N3O2S — CID 112811245

IUPAC3-(1,3-benzothiazol-2-yl)-N-[4-(cyanomethyl)phenyl]-4,4,4-trifluoro-3-hydroxybutanamide
SMILESN#CCc1ccc(NC(=O)CC(O)(c2nc3ccccc3s2)C(F)(F)F)cc1
InChIInChI=1S/C19H14F3N3O2S/c20-19(21,22)18(27,17-25-14-3-1-2-4-15(14)28-17)11-16(26)24-13-7-5-12(6-8-13)9-10-23/h1-8,27H,9,11H2,(H,24,26)
InChIKeyDRGWHKIYCAXJAG-UHFFFAOYSA-N
MW405.40 g/mol
LogP4.14
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-N-[4-(cyanomethyl)phenyl]-4,4,4-trifluoro-3-hydroxybutanamide

3-(1,3-benzothiazol-2-yl)-N-[4-(cyanomethyl)phenyl]-4,4,4-trifluoro-3-hydroxybutanamide (PubChem CID 112811245) has the molecular formula C19H14F3N3O2S and a molecular weight of 405.40 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[4-(cyanomethyl)phenyl]-4,4,4-trifluoro-3-hydroxybutanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[4-(cyanomethyl)phenyl]-4,4,4-trifluoro-3-hydroxybutanamide
PubChem CID112811245
Molecular FormulaC19H14F3N3O2S
Molecular Weight405.40 g/mol
Exact Mass405.08
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[4-(cyanomethyl)phenyl]-4,4,4-trifluoro-3-hydroxybutanamide
SMILESN#CCc1ccc(NC(=O)CC(O)(c2nc3ccccc3s2)C(F)(F)F)cc1
InChIInChI=1S/C19H14F3N3O2S/c20-19(21,22)18(27,17-25-14-3-1-2-4-15(14)28-17)11-16(26)24-13-7-5-12(6-8-13)9-10-23/h1-8,27H,9,11H2,(H,24,26)
InChIKeyDRGWHKIYCAXJAG-UHFFFAOYSA-N
XLogP4.14
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(1,3-benzothiazol-2-yl)-N-[4-(cyanomethyl)phenyl]-4,4,4-trifluoro-3-hydroxybutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[4-(cyanomethyl)phenyl]-4,4,4-trifluoro-3-hydroxybutanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[4-(cyanomethyl)phenyl]-4,4,4-trifluoro-3-hydroxybutanamide (CID 112811245) is 3-(1,3-benzothiazol-2-yl)-N-[4-(cyanomethyl)phenyl]-4,4,4-trifluoro-3-hydroxybutanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[4-(cyanomethyl)phenyl]-4,4,4-trifluoro-3-hydroxybutanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[4-(cyanomethyl)phenyl]-4,4,4-trifluoro-3-hydroxybutanamide is N#CCc1ccc(NC(=O)CC(O)(c2nc3ccccc3s2)C(F)(F)F)cc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[4-(cyanomethyl)phenyl]-4,4,4-trifluoro-3-hydroxybutanamide?
The InChIKey is DRGWHKIYCAXJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O2S/c20-19(21,22)18(27,17-25-14-3-1-2-4-15(14)28-17)11-16(26)24-13-7-5-12(6-8-13)9-10-23/h1-8,27H,9,11H2,(H,24,26).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[4-(cyanomethyl)phenyl]-4,4,4-trifluoro-3-hydroxybutanamide?
3-(1,3-benzothiazol-2-yl)-N-[4-(cyanomethyl)phenyl]-4,4,4-trifluoro-3-hydroxybutanamide has a molecular weight of 405.40 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-[4-(cyanomethyl)phenyl]-4,4,4-trifluoro-3-hydroxybutanamide is sourced from PubChem (CID 112811245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).