N-[5-(2-hydroxypropan-2-yl)-2-[4-[[7-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C44H50F3N9O4S — CID 170057739

About N-[5-(2-hydroxypropan-2-yl)-2-[4-[[7-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[5-(2-hydroxypropan-2-yl)-2-[4-[[7-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 170057739) has the molecular formula C44H50F3N9O4S and a molecular weight of 858.00 g/mol. Its IUPAC name is N-[5-(2-hydroxypropan-2-yl)-2-[4-[[7-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]-2,7-diazaspiro[3.5]nonan-2-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-[[7-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 170057739
• Molecular Formula: C44H50F3N9O4S
• Molecular Weight: 858.00 g/mol
• Exact Mass: 857.37
• IUPAC Name: N-[5-(2-hydroxypropan-2-yl)-2-[4-[[7-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: C=C1CCC(n2c(=O)n(C)c3c(N4CCC5(CC4)CN(CC4CCN(c6nc7cc(C(C)(C)O)c(NC(=O)c8cccc(C(F)(F)F)n8)cc7s6)CC4)C5)cccc32)C(=O)N1
• InChI: InChI=1S/C44H50F3N9O4S/c1-26-11-12-34(39(58)48-26)56-33-9-6-8-32(37(33)52(4)41(56)59)54-19-15-43(16-20-54)24-53(25-43)23-27-13-17-55(18-14-27)40-51-31-21-28(42(2,3)60)30(22-35(31)61-40)50-38(57)29-7-5-10-36(49-29)44(45,46)47/h5-10,21-22,27,34,60H,1,11-20,23-25H2,2-4H3,(H,48,58)(H,50,57)
• InChIKey: WNADXRIDVOZWTM-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 140.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.00
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-hydroxypropan-2-yl)-2-[4-[[7-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]-2,7-diazaspiro[3.5]nonan-2-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-[[7-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 170057739) is N-[5-(2-hydroxypropan-2-yl)-2-[4-[[7-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]-2,7-diazaspiro[3.5]nonan-2-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-[[7-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]-2,7-diazaspiro[3.5]nonan-2-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-[[7-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is C=C1CCC(n2c(=O)n(C)c3c(N4CCC5(CC4)CN(CC4CCN(c6nc7cc(C(C)(C)O)c(NC(=O)c8cccc(C(F)(F)F)n8)cc7s6)CC4)C5)cccc32)C(=O)N1.

What is the InChIKey of N-[5-(2-hydroxypropan-2-yl)-2-[4-[[7-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is WNADXRIDVOZWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50F3N9O4S/c1-26-11-12-34(39(58)48-26)56-33-9-6-8-32(37(33)52(4)41(56)59)54-19-15-43(16-20-54)24-53(25-43)23-27-13-17-55(18-14-27)40-51-31-21-28(42(2,3)60)30(22-35(31)61-40)50-38(57)29-7-5-10-36(49-29)44(45,46)47/h5-10,21-22,27,34,60H,1,11-20,23-25H2,2-4H3,(H,48,58)(H,50,57).

What are the key properties of N-[5-(2-hydroxypropan-2-yl)-2-[4-[[7-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

N-[5-(2-hydroxypropan-2-yl)-2-[4-[[7-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 858.00 g/mol, XLogP of 6.63, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-hydroxypropan-2-yl)-2-[4-[[7-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]piperidin-1-yl]-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 170057739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).