N-(2-methoxyethyl)-N-[(3-methylphenyl)methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C26H24F6N4O6S — CID 117077745

About N-(2-methoxyethyl)-N-[(3-methylphenyl)methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-(2-methoxyethyl)-N-[(3-methylphenyl)methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117077745) has the molecular formula C26H24F6N4O6S and a molecular weight of 634.56 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N-[(3-methylphenyl)methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-N-[(3-methylphenyl)methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117077745
• Molecular Formula: C26H24F6N4O6S
• Molecular Weight: 634.56 g/mol
• Exact Mass: 634.13
• IUPAC Name: N-(2-methoxyethyl)-N-[(3-methylphenyl)methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: COCCN(Cc1cccc(C)c1)C(=O)c1nc2ccc(-c3cn[nH]c3)cc2s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H22N4O2S.2C2HF3O2/c1-15-4-3-5-16(10-15)14-26(8-9-28-2)22(27)21-25-19-7-6-17(11-20(19)29-21)18-12-23-24-13-18;2*3-2(4,5)1(6)7/h3-7,10-13H,8-9,14H2,1-2H3,(H,23,24);2*(H,6,7)
• InChIKey: VWLLYAZQDHCPJD-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 145.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.56
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N-[(3-methylphenyl)methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-(2-methoxyethyl)-N-[(3-methylphenyl)methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 117077745) is N-(2-methoxyethyl)-N-[(3-methylphenyl)methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-(2-methoxyethyl)-N-[(3-methylphenyl)methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-(2-methoxyethyl)-N-[(3-methylphenyl)methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is COCCN(Cc1cccc(C)c1)C(=O)c1nc2ccc(-c3cn[nH]c3)cc2s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-(2-methoxyethyl)-N-[(3-methylphenyl)methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VWLLYAZQDHCPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S.2C2HF3O2/c1-15-4-3-5-16(10-15)14-26(8-9-28-2)22(27)21-25-19-7-6-17(11-20(19)29-21)18-12-23-24-13-18;2*3-2(4,5)1(6)7/h3-7,10-13H,8-9,14H2,1-2H3,(H,23,24);2*(H,6,7).

What are the key properties of N-(2-methoxyethyl)-N-[(3-methylphenyl)methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

N-(2-methoxyethyl)-N-[(3-methylphenyl)methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 634.56 g/mol, XLogP of 5.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-N-[(3-methylphenyl)methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117077745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).