N-[2-[4-[4-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C43H48F3N7O6S — CID 156530224

IUPACN-[2-[4-[4-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(C)(O)c1cc2nc(C3CCC(N4CCC(CCNc5cccc6c5C(=O)N(C5CCC(=O)NC5O)C6=O)CC4)CC3)sc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C43H48F3N7O6S/c1-42(2,59)27-21-31-33(22-30(27)49-37(55)29-7-4-8-34(48-29)43(44,45)46)60-39(50-31)24-9-11-25(12-10-24)52-19-16-23(17-20-52)15-18-47-28-6-3-5-26-36(28)41(58)53(40(26)57)32-13-14-35(54)51-38(32)56/h3-8,21-25,32,38,47,56,59H,9-20H2,1-2H3,(H,49,55)(H,51,54)
InChIKeyDHKMQIPMWXQGSN-UHFFFAOYSA-N
MW847.96 g/mol
LogP6.62
Rot. Bonds10

About N-[2-[4-[4-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[4-[4-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 156530224) has the molecular formula C43H48F3N7O6S and a molecular weight of 847.96 g/mol. Its IUPAC name is N-[2-[4-[4-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[4-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID156530224
Molecular FormulaC43H48F3N7O6S
Molecular Weight847.96 g/mol
Exact Mass847.33
IUPAC NameN-[2-[4-[4-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(C)(O)c1cc2nc(C3CCC(N4CCC(CCNc5cccc6c5C(=O)N(C5CCC(=O)NC5O)C6=O)CC4)CC3)sc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C43H48F3N7O6S/c1-42(2,59)27-21-31-33(22-30(27)49-37(55)29-7-4-8-34(48-29)43(44,45)46)60-39(50-31)24-9-11-25(12-10-24)52-19-16-23(17-20-52)15-18-47-28-6-3-5-26-36(28)41(58)53(40(26)57)32-13-14-35(54)51-38(32)56/h3-8,21-25,32,38,47,56,59H,9-20H2,1-2H3,(H,49,55)(H,51,54)
InChIKeyDHKMQIPMWXQGSN-UHFFFAOYSA-N
XLogP6.62
TPSA177.09 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.96
LogP ≤ 56.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[2-[4-[4-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[4-[4-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 156530224) is N-[2-[4-[4-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[4-[4-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[4-[4-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CC(C)(O)c1cc2nc(C3CCC(N4CCC(CCNc5cccc6c5C(=O)N(C5CCC(=O)NC5O)C6=O)CC4)CC3)sc2cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[2-[4-[4-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is DHKMQIPMWXQGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48F3N7O6S/c1-42(2,59)27-21-31-33(22-30(27)49-37(55)29-7-4-8-34(48-29)43(44,45)46)60-39(50-31)24-9-11-25(12-10-24)52-19-16-23(17-20-52)15-18-47-28-6-3-5-26-36(28)41(58)53(40(26)57)32-13-14-35(54)51-38(32)56/h3-8,21-25,32,38,47,56,59H,9-20H2,1-2H3,(H,49,55)(H,51,54).
What are the key properties of N-[2-[4-[4-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[4-[4-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 847.96 g/mol, XLogP of 6.62, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 156530224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).