N-[5-(2-hydroxypropan-2-yl)-2-[4-[[4-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C42H47F3N8O4S — CID 170057735

About N-[5-(2-hydroxypropan-2-yl)-2-[4-[[4-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[5-(2-hydroxypropan-2-yl)-2-[4-[[4-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 170057735) has the molecular formula C42H47F3N8O4S and a molecular weight of 816.95 g/mol. Its IUPAC name is N-[5-(2-hydroxypropan-2-yl)-2-[4-[[4-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(2-hydroxypropan-2-yl)-2-[4-[[4-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 170057735
• Molecular Formula: C42H47F3N8O4S
• Molecular Weight: 816.95 g/mol
• Exact Mass: 816.34
• IUPAC Name: N-[5-(2-hydroxypropan-2-yl)-2-[4-[[4-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: C=C1CCC(n2c(=O)n(C)c3c(C4CCN(CC5CCN(c6nc7cc(C(C)(C)O)c(NC(=O)c8cccc(C(F)(F)F)n8)cc7s6)CC5)CC4)cccc32)C(=O)N1
• InChI: InChI=1S/C42H47F3N8O4S/c1-24-11-12-33(38(55)46-24)53-32-9-5-7-27(36(32)50(4)40(53)56)26-15-17-51(18-16-26)23-25-13-19-52(20-14-25)39-49-31-21-28(41(2,3)57)30(22-34(31)58-39)48-37(54)29-8-6-10-35(47-29)42(43,44)45/h5-10,21-22,25-26,33,57H,1,11-20,23H2,2-4H3,(H,46,55)(H,48,54)
• InChIKey: ZXCTXSHMJKTDOV-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 137.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.95
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-hydroxypropan-2-yl)-2-[4-[[4-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[5-(2-hydroxypropan-2-yl)-2-[4-[[4-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 170057735) is N-[5-(2-hydroxypropan-2-yl)-2-[4-[[4-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[5-(2-hydroxypropan-2-yl)-2-[4-[[4-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[5-(2-hydroxypropan-2-yl)-2-[4-[[4-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is C=C1CCC(n2c(=O)n(C)c3c(C4CCN(CC5CCN(c6nc7cc(C(C)(C)O)c(NC(=O)c8cccc(C(F)(F)F)n8)cc7s6)CC5)CC4)cccc32)C(=O)N1.

What is the InChIKey of N-[5-(2-hydroxypropan-2-yl)-2-[4-[[4-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is ZXCTXSHMJKTDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47F3N8O4S/c1-24-11-12-33(38(55)46-24)53-32-9-5-7-27(36(32)50(4)40(53)56)26-15-17-51(18-16-26)23-25-13-19-52(20-14-25)39-49-31-21-28(41(2,3)57)30(22-34(31)58-39)48-37(54)29-8-6-10-35(47-29)42(43,44)45/h5-10,21-22,25-26,33,57H,1,11-20,23H2,2-4H3,(H,46,55)(H,48,54).

What are the key properties of N-[5-(2-hydroxypropan-2-yl)-2-[4-[[4-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

N-[5-(2-hydroxypropan-2-yl)-2-[4-[[4-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 816.95 g/mol, XLogP of 6.90, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-hydroxypropan-2-yl)-2-[4-[[4-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 170057735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).