7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione

C20H18N6O2S — CID 134205580

IUPAC7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccsc3n1)n2Cc1ccccc1
InChIInChI=1S/C20H18N6O2S/c1-2-25-17-16(18(27)23-19(25)28)26(11-13-6-4-3-5-7-13)15(22-17)10-14-12-24-8-9-29-20(24)21-14/h3-9,12H,2,10-11H2,1H3,(H,23,27,28)
InChIKeyPNOPLSUWJWBDPM-UHFFFAOYSA-N
MW406.47 g/mol
LogP2.25
Rot. Bonds5

About 7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione

7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione (PubChem CID 134205580) has the molecular formula C20H18N6O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is 7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione
PubChem CID134205580
Molecular FormulaC20H18N6O2S
Molecular Weight406.47 g/mol
Exact Mass406.12
IUPAC Name7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccsc3n1)n2Cc1ccccc1
InChIInChI=1S/C20H18N6O2S/c1-2-25-17-16(18(27)23-19(25)28)26(11-13-6-4-3-5-7-13)15(22-17)10-14-12-24-8-9-29-20(24)21-14/h3-9,12H,2,10-11H2,1H3,(H,23,27,28)
InChIKeyPNOPLSUWJWBDPM-UHFFFAOYSA-N
XLogP2.25
TPSA89.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione?
The IUPAC name of 7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione (CID 134205580) is 7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione?
The canonical SMILES for 7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione is CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccsc3n1)n2Cc1ccccc1.
What is the InChIKey of 7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione?
The InChIKey is PNOPLSUWJWBDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2S/c1-2-25-17-16(18(27)23-19(25)28)26(11-13-6-4-3-5-7-13)15(22-17)10-14-12-24-8-9-29-20(24)21-14/h3-9,12H,2,10-11H2,1H3,(H,23,27,28).
What are the key properties of 7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione?
7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione has a molecular weight of 406.47 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-ethyl-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 134205580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).