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

C22H26N6O2S2 — CID 667037

IUPAC7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione
SMILESCC1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3s2)C1
InChIInChI=1S/C22H26N6O2S2/c1-14-7-6-10-27(13-14)20-24-18-17(19(29)26(3)22(30)25(18)2)28(20)11-12-31-21-23-15-8-4-5-9-16(15)32-21/h4-5,8-9,14H,6-7,10-13H2,1-3H3
InChIKeyMFEWOASOCGWVJY-UHFFFAOYSA-N
MW470.62 g/mol
LogP3.07
Rot. Bonds5

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

7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione (PubChem CID 667037) has the molecular formula C22H26N6O2S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione
PubChem CID667037
Molecular FormulaC22H26N6O2S2
Molecular Weight470.62 g/mol
Exact Mass470.16
IUPAC Name7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione
SMILESCC1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3s2)C1
InChIInChI=1S/C22H26N6O2S2/c1-14-7-6-10-27(13-14)20-24-18-17(19(29)26(3)22(30)25(18)2)28(20)11-12-31-21-23-15-8-4-5-9-16(15)32-21/h4-5,8-9,14H,6-7,10-13H2,1-3H3
InChIKeyMFEWOASOCGWVJY-UHFFFAOYSA-N
XLogP3.07
TPSA77.95 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 53.07
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-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione?
The IUPAC name of 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione (CID 667037) is 7-[2-(1,3-benzothiazol-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-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione?
The canonical SMILES for 7-[2-(1,3-benzothiazol-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)n2CCSc2nc3ccccc3s2)C1.
What is the InChIKey of 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione?
The InChIKey is MFEWOASOCGWVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S2/c1-14-7-6-10-27(13-14)20-24-18-17(19(29)26(3)22(30)25(18)2)28(20)11-12-31-21-23-15-8-4-5-9-16(15)32-21/h4-5,8-9,14H,6-7,10-13H2,1-3H3.
What are the key properties of 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione?
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione has a molecular weight of 470.62 g/mol, XLogP of 3.07, 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-benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione is sourced from PubChem (CID 667037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).