N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyrazine-2-carboxamide

C42H48N8O6S — CID 156530295

IUPACN-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyrazine-2-carboxamide
SMILESCC(C)(O)c1cc2nc(C3CCC(CN4CCC(CCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)sc2cc1NC(=O)c1cnccn1
InChIInChI=1S/C42H48N8O6S/c1-42(2,56)28-20-31-34(21-30(28)46-37(52)32-22-43-16-17-45-32)57-39(47-31)26-8-6-25(7-9-26)23-49-18-13-24(14-19-49)12-15-44-29-5-3-4-27-36(29)41(55)50(40(27)54)33-10-11-35(51)48-38(33)53/h3-5,16-17,20-22,24-26,33,44,56H,6-15,18-19,23H2,1-2H3,(H,46,52)(H,48,51,53)
InChIKeyIOGGHJBTZZYOJH-UHFFFAOYSA-N
MW792.96 g/mol
LogP5.46
Rot. Bonds11

About N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyrazine-2-carboxamide

N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyrazine-2-carboxamide (PubChem CID 156530295) has the molecular formula C42H48N8O6S and a molecular weight of 792.96 g/mol. Its IUPAC name is N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyrazine-2-carboxamide
PubChem CID156530295
Molecular FormulaC42H48N8O6S
Molecular Weight792.96 g/mol
Exact Mass792.34
IUPAC NameN-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyrazine-2-carboxamide
SMILESCC(C)(O)c1cc2nc(C3CCC(CN4CCC(CCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)sc2cc1NC(=O)c1cnccn1
InChIInChI=1S/C42H48N8O6S/c1-42(2,56)28-20-31-34(21-30(28)46-37(52)32-22-43-16-17-45-32)57-39(47-31)26-8-6-25(7-9-26)23-49-18-13-24(14-19-49)12-15-44-29-5-3-4-27-36(29)41(55)50(40(27)54)33-10-11-35(51)48-38(33)53/h3-5,16-17,20-22,24-26,33,44,56H,6-15,18-19,23H2,1-2H3,(H,46,52)(H,48,51,53)
InChIKeyIOGGHJBTZZYOJH-UHFFFAOYSA-N
XLogP5.46
TPSA186.82 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.96
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyrazine-2-carboxamide (CID 156530295) is N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyrazine-2-carboxamide is CC(C)(O)c1cc2nc(C3CCC(CN4CCC(CCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)sc2cc1NC(=O)c1cnccn1.
What is the InChIKey of N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyrazine-2-carboxamide?
The InChIKey is IOGGHJBTZZYOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N8O6S/c1-42(2,56)28-20-31-34(21-30(28)46-37(52)32-22-43-16-17-45-32)57-39(47-31)26-8-6-25(7-9-26)23-49-18-13-24(14-19-49)12-15-44-29-5-3-4-27-36(29)41(55)50(40(27)54)33-10-11-35(51)48-38(33)53/h3-5,16-17,20-22,24-26,33,44,56H,6-15,18-19,23H2,1-2H3,(H,46,52)(H,48,51,53).
What are the key properties of N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyrazine-2-carboxamide?
N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyrazine-2-carboxamide has a molecular weight of 792.96 g/mol, XLogP of 5.46, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-(2-hydroxypropan-2-yl)-1,3-benzothiazol-6-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 156530295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).