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

C35H35F9N6O8S — CID 117078122

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

N-cyclopropyl-N-[[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 117078122) has the molecular formula C35H35F9N6O8S and a molecular weight of 870.75 g/mol. Its IUPAC name is N-cyclopropyl-N-[[3-(2-piperidin-1-ylethylcarbamoyl)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-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 117078122
• Molecular Formula: C35H35F9N6O8S
• Molecular Weight: 870.75 g/mol
• Exact Mass: 870.21
• IUPAC Name: N-cyclopropyl-N-[[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
• SMILES: O=C(NCCN1CCCCC1)c1cccc(CN(C(=O)c2nc3ccc(-c4cn[nH]c4)cc3s2)C2CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H32N6O2S.3C2HF3O2/c36-27(30-11-14-34-12-2-1-3-13-34)22-6-4-5-20(15-22)19-35(24-8-9-24)29(37)28-33-25-10-7-21(16-26(25)38-28)23-17-31-32-18-23;3*3-2(4,5)1(6)7/h4-7,10,15-18,24H,1-3,8-9,11-14,19H2,(H,30,36)(H,31,32);3*(H,6,7)
• InChIKey: WTACRXJEHFOARR-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 206.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.75
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[[3-(2-piperidin-1-ylethylcarbamoyl)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-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;tris(2,2,2-trifluoroacetic acid) (CID 117078122) is N-cyclopropyl-N-[[3-(2-piperidin-1-ylethylcarbamoyl)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-piperidin-1-ylethylcarbamoyl)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-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;tris(2,2,2-trifluoroacetic acid) is O=C(NCCN1CCCCC1)c1cccc(CN(C(=O)c2nc3ccc(-c4cn[nH]c4)cc3s2)C2CC2)c1.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-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is WTACRXJEHFOARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O2S.3C2HF3O2/c36-27(30-11-14-34-12-2-1-3-13-34)22-6-4-5-20(15-22)19-35(24-8-9-24)29(37)28-33-25-10-7-21(16-26(25)38-28)23-17-31-32-18-23;3*3-2(4,5)1(6)7/h4-7,10,15-18,24H,1-3,8-9,11-14,19H2,(H,30,36)(H,31,32);3*(H,6,7).

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

N-cyclopropyl-N-[[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 870.75 g/mol, XLogP of 6.61, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]methyl]-6-(1H-pyrazol-4-yl)-1,3-benzothiazole-2-carboxamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117078122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).