N-cyclopropyl-N-[[3-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)

C35H36F9N7O8S — CID 117078123

About N-cyclopropyl-N-[[3-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)

N-cyclopropyl-N-[[3-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 117078123) has the molecular formula C35H36F9N7O8S and a molecular weight of 885.76 g/mol. Its IUPAC name is N-cyclopropyl-N-[[3-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-cyclopropyl-N-[[3-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 117078123
• Molecular Formula: C35H36F9N7O8S
• Molecular Weight: 885.76 g/mol
• Exact Mass: 885.22
• IUPAC Name: N-cyclopropyl-N-[[3-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
• SMILES: CN1CCN(CCNC(=O)c2cccc(CN(C(=O)c3nc4ccc(-c5cn[nH]c5)cc4s3)C3CC3)c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H33N7O2S.3C2HF3O2/c1-34-11-13-35(14-12-34)10-9-30-27(37)22-4-2-3-20(15-22)19-36(24-6-7-24)29(38)28-33-25-8-5-21(16-26(25)39-28)23-17-31-32-18-23;3*3-2(4,5)1(6)7/h2-5,8,15-18,24H,6-7,9-14,19H2,1H3,(H,30,37)(H,31,32);3*(H,6,7)
• InChIKey: QNTLKJPUCBELBT-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 209.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.76
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[[3-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-cyclopropyl-N-[[3-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;tris(2,2,2-trifluoroacetic acid) (CID 117078123) is N-cyclopropyl-N-[[3-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-cyclopropyl-N-[[3-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-cyclopropyl-N-[[3-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;tris(2,2,2-trifluoroacetic acid) is CN1CCN(CCNC(=O)c2cccc(CN(C(=O)c3nc4ccc(-c5cn[nH]c5)cc4s3)C3CC3)c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-cyclopropyl-N-[[3-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is QNTLKJPUCBELBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O2S.3C2HF3O2/c1-34-11-13-35(14-12-34)10-9-30-27(37)22-4-2-3-20(15-22)19-36(24-6-7-24)29(38)28-33-25-8-5-21(16-26(25)39-28)23-17-31-32-18-23;3*3-2(4,5)1(6)7/h2-5,8,15-18,24H,6-7,9-14,19H2,1H3,(H,30,37)(H,31,32);3*(H,6,7).

What are the key properties of N-cyclopropyl-N-[[3-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)?

N-cyclopropyl-N-[[3-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 885.76 g/mol, XLogP of 5.37, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[[3-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117078123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).