4-(4-pyridin-2-yl-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

C28H30N4O6S — CID 102588370

IUPAC4-(4-pyridin-2-yl-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(-c2csc(-c3ccc4c(n3)-c3ncccc3OCCOCCOCCOCCOCCO4)n2)nc1
InChIInChI=1S/C28H30N4O6S/c1-2-8-29-21(4-1)23-20-39-28(32-23)22-6-7-25-27(31-22)26-24(5-3-9-30-26)37-18-16-35-14-12-33-10-11-34-13-15-36-17-19-38-25/h1-9,20H,10-19H2
InChIKeyGUMDJYCLKHUXRZ-UHFFFAOYSA-N
MW550.64 g/mol
LogP4.17
Rot. Bonds2

About 4-(4-pyridin-2-yl-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-(4-pyridin-2-yl-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 102588370) has the molecular formula C28H30N4O6S and a molecular weight of 550.64 g/mol. Its IUPAC name is 4-(4-pyridin-2-yl-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-(4-pyridin-2-yl-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 CID102588370
Molecular FormulaC28H30N4O6S
Molecular Weight550.64 g/mol
Exact Mass550.19
IUPAC Name4-(4-pyridin-2-yl-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(-c2csc(-c3ccc4c(n3)-c3ncccc3OCCOCCOCCOCCOCCO4)n2)nc1
InChIInChI=1S/C28H30N4O6S/c1-2-8-29-21(4-1)23-20-39-28(32-23)22-6-7-25-27(31-22)26-24(5-3-9-30-26)37-18-16-35-14-12-33-10-11-34-13-15-36-17-19-38-25/h1-9,20H,10-19H2
InChIKeyGUMDJYCLKHUXRZ-UHFFFAOYSA-N
XLogP4.17
TPSA106.94 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.64
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 4-(4-pyridin-2-yl-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-(4-pyridin-2-yl-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-(4-pyridin-2-yl-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 102588370) is 4-(4-pyridin-2-yl-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-(4-pyridin-2-yl-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-(4-pyridin-2-yl-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(-c2csc(-c3ccc4c(n3)-c3ncccc3OCCOCCOCCOCCOCCO4)n2)nc1.
What is the InChIKey of 4-(4-pyridin-2-yl-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 GUMDJYCLKHUXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O6S/c1-2-8-29-21(4-1)23-20-39-28(32-23)22-6-7-25-27(31-22)26-24(5-3-9-30-26)37-18-16-35-14-12-33-10-11-34-13-15-36-17-19-38-25/h1-9,20H,10-19H2.
What are the key properties of 4-(4-pyridin-2-yl-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-(4-pyridin-2-yl-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 550.64 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pyridin-2-yl-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 102588370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).