4,27-bis[4-[[2-(6-pyridin-2-yl-2-pyridinyl)-1,3-thiazol-4-yl]methoxymethyl]-1,3-thiazol-2-yl]-8,11,14,17,20,23-hexaoxa-3,28-diazatricyclo[22.4.0.02,7]octacosa-1(24),2(7),3,5,25,27-hexaene

C56H50N10O8S4 — CID 102079498

IUPAC4,27-bis[4-[[2-(6-pyridin-2-yl-2-pyridinyl)-1,3-thiazol-4-yl]methoxymethyl]-1,3-thiazol-2-yl]-8,11,14,17,20,23-hexaoxa-3,28-diazatricyclo[22.4.0.02,7]octacosa-1(24),2(7),3,5,25,27-hexaene
SMILESc1ccc(-c2cccc(-c3nc(COCc4csc(-c5ccc6c(n5)-c5nc(-c7nc(COCc8csc(-c9cccc(-c%10ccccn%10)n9)n8)cs7)ccc5OCCOCCOCCOCCOCCO6)n4)cs3)n2)nc1
InChIInChI=1S/C56H50N10O8S4/c1-3-17-57-41(7-1)43-9-5-11-45(63-43)53-59-37(33-75-53)29-71-31-39-35-77-55(61-39)47-13-15-49-51(65-47)52-50(74-28-26-70-24-22-68-20-19-67-21-23-69-25-27-73-49)16-14-48(66-52)56-62-40(36-78-56)32-72-30-38-34-76-54(60-38)46-12-6-10-44(64-46)42-8-2-4-18-58-42/h1-18,33-36H,19-32H2
InChIKeyJQJKKXHPDTZMJC-UHFFFAOYSA-N
MW1119.35 g/mol
LogP10.82
Rot. Bonds14

About 4,27-bis[4-[[2-(6-pyridin-2-yl-2-pyridinyl)-1,3-thiazol-4-yl]methoxymethyl]-1,3-thiazol-2-yl]-8,11,14,17,20,23-hexaoxa-3,28-diazatricyclo[22.4.0.02,7]octacosa-1(24),2(7),3,5,25,27-hexaene

4,27-bis[4-[[2-(6-pyridin-2-yl-2-pyridinyl)-1,3-thiazol-4-yl]methoxymethyl]-1,3-thiazol-2-yl]-8,11,14,17,20,23-hexaoxa-3,28-diazatricyclo[22.4.0.02,7]octacosa-1(24),2(7),3,5,25,27-hexaene (PubChem CID 102079498) has the molecular formula C56H50N10O8S4 and a molecular weight of 1119.35 g/mol. Its IUPAC name is 4,27-bis[4-[[2-(6-pyridin-2-yl-2-pyridinyl)-1,3-thiazol-4-yl]methoxymethyl]-1,3-thiazol-2-yl]-8,11,14,17,20,23-hexaoxa-3,28-diazatricyclo[22.4.0.02,7]octacosa-1(24),2(7),3,5,25,27-hexaene.

Molecular Properties

Compound Name4,27-bis[4-[[2-(6-pyridin-2-yl-2-pyridinyl)-1,3-thiazol-4-yl]methoxymethyl]-1,3-thiazol-2-yl]-8,11,14,17,20,23-hexaoxa-3,28-diazatricyclo[22.4.0.02,7]octacosa-1(24),2(7),3,5,25,27-hexaene
PubChem CID102079498
Molecular FormulaC56H50N10O8S4
Molecular Weight1119.35 g/mol
Exact Mass1118.27
IUPAC Name4,27-bis[4-[[2-(6-pyridin-2-yl-2-pyridinyl)-1,3-thiazol-4-yl]methoxymethyl]-1,3-thiazol-2-yl]-8,11,14,17,20,23-hexaoxa-3,28-diazatricyclo[22.4.0.02,7]octacosa-1(24),2(7),3,5,25,27-hexaene
SMILESc1ccc(-c2cccc(-c3nc(COCc4csc(-c5ccc6c(n5)-c5nc(-c7nc(COCc8csc(-c9cccc(-c%10ccccn%10)n9)n8)cs7)ccc5OCCOCCOCCOCCOCCO6)n4)cs3)n2)nc1
InChIInChI=1S/C56H50N10O8S4/c1-3-17-57-41(7-1)43-9-5-11-45(63-43)53-59-37(33-75-53)29-71-31-39-35-77-55(61-39)47-13-15-49-51(65-47)52-50(74-28-26-70-24-22-68-20-19-67-21-23-69-25-27-73-49)16-14-48(66-52)56-62-40(36-78-56)32-72-30-38-34-76-54(60-38)46-12-6-10-44(64-46)42-8-2-4-18-58-42/h1-18,33-36H,19-32H2
InChIKeyJQJKKXHPDTZMJC-UHFFFAOYSA-N
XLogP10.82
TPSA202.74 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.35
LogP ≤ 510.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Analyze 4,27-bis[4-[[2-(6-pyridin-2-yl-2-pyridinyl)-1,3-thiazol-4-yl]methoxymethyl]-1,3-thiazol-2-yl]-8,11,14,17,20,23-hexaoxa-3,28-diazatricyclo[22.4.0.02,7]octacosa-1(24),2(7),3,5,25,27-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,27-bis[4-[[2-(6-pyridin-2-yl-2-pyridinyl)-1,3-thiazol-4-yl]methoxymethyl]-1,3-thiazol-2-yl]-8,11,14,17,20,23-hexaoxa-3,28-diazatricyclo[22.4.0.02,7]octacosa-1(24),2(7),3,5,25,27-hexaene?
The IUPAC name of 4,27-bis[4-[[2-(6-pyridin-2-yl-2-pyridinyl)-1,3-thiazol-4-yl]methoxymethyl]-1,3-thiazol-2-yl]-8,11,14,17,20,23-hexaoxa-3,28-diazatricyclo[22.4.0.02,7]octacosa-1(24),2(7),3,5,25,27-hexaene (CID 102079498) is 4,27-bis[4-[[2-(6-pyridin-2-yl-2-pyridinyl)-1,3-thiazol-4-yl]methoxymethyl]-1,3-thiazol-2-yl]-8,11,14,17,20,23-hexaoxa-3,28-diazatricyclo[22.4.0.02,7]octacosa-1(24),2(7),3,5,25,27-hexaene.
What is the SMILES notation for 4,27-bis[4-[[2-(6-pyridin-2-yl-2-pyridinyl)-1,3-thiazol-4-yl]methoxymethyl]-1,3-thiazol-2-yl]-8,11,14,17,20,23-hexaoxa-3,28-diazatricyclo[22.4.0.02,7]octacosa-1(24),2(7),3,5,25,27-hexaene?
The canonical SMILES for 4,27-bis[4-[[2-(6-pyridin-2-yl-2-pyridinyl)-1,3-thiazol-4-yl]methoxymethyl]-1,3-thiazol-2-yl]-8,11,14,17,20,23-hexaoxa-3,28-diazatricyclo[22.4.0.02,7]octacosa-1(24),2(7),3,5,25,27-hexaene is c1ccc(-c2cccc(-c3nc(COCc4csc(-c5ccc6c(n5)-c5nc(-c7nc(COCc8csc(-c9cccc(-c%10ccccn%10)n9)n8)cs7)ccc5OCCOCCOCCOCCOCCO6)n4)cs3)n2)nc1.
What is the InChIKey of 4,27-bis[4-[[2-(6-pyridin-2-yl-2-pyridinyl)-1,3-thiazol-4-yl]methoxymethyl]-1,3-thiazol-2-yl]-8,11,14,17,20,23-hexaoxa-3,28-diazatricyclo[22.4.0.02,7]octacosa-1(24),2(7),3,5,25,27-hexaene?
The InChIKey is JQJKKXHPDTZMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H50N10O8S4/c1-3-17-57-41(7-1)43-9-5-11-45(63-43)53-59-37(33-75-53)29-71-31-39-35-77-55(61-39)47-13-15-49-51(65-47)52-50(74-28-26-70-24-22-68-20-19-67-21-23-69-25-27-73-49)16-14-48(66-52)56-62-40(36-78-56)32-72-30-38-34-76-54(60-38)46-12-6-10-44(64-46)42-8-2-4-18-58-42/h1-18,33-36H,19-32H2.
What are the key properties of 4,27-bis[4-[[2-(6-pyridin-2-yl-2-pyridinyl)-1,3-thiazol-4-yl]methoxymethyl]-1,3-thiazol-2-yl]-8,11,14,17,20,23-hexaoxa-3,28-diazatricyclo[22.4.0.02,7]octacosa-1(24),2(7),3,5,25,27-hexaene?
4,27-bis[4-[[2-(6-pyridin-2-yl-2-pyridinyl)-1,3-thiazol-4-yl]methoxymethyl]-1,3-thiazol-2-yl]-8,11,14,17,20,23-hexaoxa-3,28-diazatricyclo[22.4.0.02,7]octacosa-1(24),2(7),3,5,25,27-hexaene has a molecular weight of 1119.35 g/mol, XLogP of 10.82, 14 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4,27-bis[4-[[2-(6-pyridin-2-yl-2-pyridinyl)-1,3-thiazol-4-yl]methoxymethyl]-1,3-thiazol-2-yl]-8,11,14,17,20,23-hexaoxa-3,28-diazatricyclo[22.4.0.02,7]octacosa-1(24),2(7),3,5,25,27-hexaene is sourced from PubChem (CID 102079498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).