N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]benzamide;2,2,2-trifluoroacetic acid

C25H20F3N3O4S — CID 70095229

IUPACN-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]benzamide;2,2,2-trifluoroacetic acid
SMILESNCc1ccc(C(NC(=O)c2ccccc2)C(=O)c2nc3ccccc3s2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H19N3O2S.C2HF3O2/c24-14-15-10-12-16(13-11-15)20(26-22(28)17-6-2-1-3-7-17)21(27)23-25-18-8-4-5-9-19(18)29-23;3-2(4,5)1(6)7/h1-13,20H,14,24H2,(H,26,28);(H,6,7)
InChIKeyHQBZGAYRCXGCDV-UHFFFAOYSA-N
MW515.51 g/mol
LogP4.74
Rot. Bonds6

About N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]benzamide;2,2,2-trifluoroacetic acid

N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 70095229) has the molecular formula C25H20F3N3O4S and a molecular weight of 515.51 g/mol. Its IUPAC name is N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID70095229
Molecular FormulaC25H20F3N3O4S
Molecular Weight515.51 g/mol
Exact Mass515.11
IUPAC NameN-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]benzamide;2,2,2-trifluoroacetic acid
SMILESNCc1ccc(C(NC(=O)c2ccccc2)C(=O)c2nc3ccccc3s2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H19N3O2S.C2HF3O2/c24-14-15-10-12-16(13-11-15)20(26-22(28)17-6-2-1-3-7-17)21(27)23-25-18-8-4-5-9-19(18)29-23;3-2(4,5)1(6)7/h1-13,20H,14,24H2,(H,26,28);(H,6,7)
InChIKeyHQBZGAYRCXGCDV-UHFFFAOYSA-N
XLogP4.74
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.51
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]benzamide;2,2,2-trifluoroacetic acid 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 N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]benzamide;2,2,2-trifluoroacetic acid (CID 70095229) is N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]benzamide;2,2,2-trifluoroacetic acid is NCc1ccc(C(NC(=O)c2ccccc2)C(=O)c2nc3ccccc3s2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is HQBZGAYRCXGCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S.C2HF3O2/c24-14-15-10-12-16(13-11-15)20(26-22(28)17-6-2-1-3-7-17)21(27)23-25-18-8-4-5-9-19(18)29-23;3-2(4,5)1(6)7/h1-13,20H,14,24H2,(H,26,28);(H,6,7).
What are the key properties of N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]benzamide;2,2,2-trifluoroacetic acid?
N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 515.51 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70095229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).