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

C29H22F3N3O4S — CID 70095685

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

N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 70095685) has the molecular formula C29H22F3N3O4S and a molecular weight of 565.57 g/mol. Its IUPAC name is N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 70095685
• Molecular Formula: C29H22F3N3O4S
• Molecular Weight: 565.57 g/mol
• Exact Mass: 565.13
• IUPAC Name: N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: NCc1ccc(C(NC(=O)c2ccc3ccccc3c2)C(=O)c2nc3ccccc3s2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H21N3O2S.C2HF3O2/c28-16-17-9-11-19(12-10-17)24(25(31)27-29-22-7-3-4-8-23(22)33-27)30-26(32)21-14-13-18-5-1-2-6-20(18)15-21;3-2(4,5)1(6)7/h1-15,24H,16,28H2,(H,30,32);(H,6,7)
• InChIKey: FORZKNMILOTSEQ-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 122.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.57
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 70095685) is N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid is NCc1ccc(C(NC(=O)c2ccc3ccccc3c2)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]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is FORZKNMILOTSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O2S.C2HF3O2/c28-16-17-9-11-19(12-10-17)24(25(31)27-29-22-7-3-4-8-23(22)33-27)30-26(32)21-14-13-18-5-1-2-6-20(18)15-21;3-2(4,5)1(6)7/h1-15,24H,16,28H2,(H,30,32);(H,6,7).

What are the key properties of N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid?

N-[1-[4-(aminomethyl)phenyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 565.57 g/mol, XLogP of 5.90, 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]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70095685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).