N-[4-(aminomethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxybenzamide

C23H24ClF3N4O3S — CID 171074310

About N-[4-(aminomethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxybenzamide

N-[4-(aminomethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxybenzamide (PubChem CID 171074310) has the molecular formula C23H24ClF3N4O3S and a molecular weight of 528.98 g/mol. Its IUPAC name is N-[4-(aminomethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[4-(aminomethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxybenzamide
• PubChem CID: 171074310
• Molecular Formula: C23H24ClF3N4O3S
• Molecular Weight: 528.98 g/mol
• Exact Mass: 528.12
• IUPAC Name: N-[4-(aminomethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxybenzamide
• SMILES: CC1CN(Cc2cc(Cl)cc(C(=O)Nc3nc4c(CN)cc(C(F)(F)F)cc4s3)c2O)C[C@@H](C)O1
• InChI: InChI=1S/C23H24ClF3N4O3S/c1-11-8-31(9-12(2)34-11)10-14-4-16(24)6-17(20(14)32)21(33)30-22-29-19-13(7-28)3-15(23(25,26)27)5-18(19)35-22/h3-6,11-12,32H,7-10,28H2,1-2H3,(H,29,30,33)/t11-,12?/m1/s1
• InChIKey: WMWNBZSKONCLRF-JHJMLUEUSA-N
• XLogP: 4.99
• TPSA: 100.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.98
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxybenzamide?

The IUPAC name of N-[4-(aminomethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxybenzamide (CID 171074310) is N-[4-(aminomethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxybenzamide.

What is the SMILES notation for N-[4-(aminomethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxybenzamide?

The canonical SMILES for N-[4-(aminomethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxybenzamide is CC1CN(Cc2cc(Cl)cc(C(=O)Nc3nc4c(CN)cc(C(F)(F)F)cc4s3)c2O)C[C@@H](C)O1.

What is the InChIKey of N-[4-(aminomethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxybenzamide?

The InChIKey is WMWNBZSKONCLRF-JHJMLUEUSA-N. The full InChI is InChI=1S/C23H24ClF3N4O3S/c1-11-8-31(9-12(2)34-11)10-14-4-16(24)6-17(20(14)32)21(33)30-22-29-19-13(7-28)3-15(23(25,26)27)5-18(19)35-22/h3-6,11-12,32H,7-10,28H2,1-2H3,(H,29,30,33)/t11-,12?/m1/s1.

What are the key properties of N-[4-(aminomethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxybenzamide?

N-[4-(aminomethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxybenzamide has a molecular weight of 528.98 g/mol, XLogP of 4.99, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(aminomethyl)-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-5-chloro-3-[[(2R)-2,6-dimethylmorpholin-4-yl]methyl]-2-hydroxybenzamide is sourced from PubChem (CID 171074310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).