7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione

C22H26N6O3S — CID 666659

IUPAC7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione
SMILESCC1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3o2)C1
InChIInChI=1S/C22H26N6O3S/c1-14-7-6-10-27(13-14)20-24-18-17(19(29)26(3)22(30)25(18)2)28(20)11-12-32-21-23-15-8-4-5-9-16(15)31-21/h4-5,8-9,14H,6-7,10-13H2,1-3H3
InChIKeyZTMTWLOBJBSHOC-UHFFFAOYSA-N
MW454.56 g/mol
LogP2.60
Rot. Bonds5

About 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione

7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione (PubChem CID 666659) has the molecular formula C22H26N6O3S and a molecular weight of 454.56 g/mol. Its IUPAC name is 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione
PubChem CID666659
Molecular FormulaC22H26N6O3S
Molecular Weight454.56 g/mol
Exact Mass454.18
IUPAC Name7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione
SMILESCC1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3o2)C1
InChIInChI=1S/C22H26N6O3S/c1-14-7-6-10-27(13-14)20-24-18-17(19(29)26(3)22(30)25(18)2)28(20)11-12-32-21-23-15-8-4-5-9-16(15)31-21/h4-5,8-9,14H,6-7,10-13H2,1-3H3
InChIKeyZTMTWLOBJBSHOC-UHFFFAOYSA-N
XLogP2.60
TPSA91.09 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione?
The IUPAC name of 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione (CID 666659) is 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione.
What is the SMILES notation for 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione?
The canonical SMILES for 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione is CC1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3o2)C1.
What is the InChIKey of 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione?
The InChIKey is ZTMTWLOBJBSHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3S/c1-14-7-6-10-27(13-14)20-24-18-17(19(29)26(3)22(30)25(18)2)28(20)11-12-32-21-23-15-8-4-5-9-16(15)31-21/h4-5,8-9,14H,6-7,10-13H2,1-3H3.
What are the key properties of 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione?
7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione has a molecular weight of 454.56 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione is sourced from PubChem (CID 666659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).