8-benzyl-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]-7H-purine-2,6-dione

C20H23N5O2S — CID 18449570

IUPAC8-benzyl-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(CCN2C=CSC2)c1=O
InChIInChI=1S/C20H23N5O2S/c1-2-8-25-19(26)17-18(22-16(21-17)13-15-6-4-3-5-7-15)24(20(25)27)10-9-23-11-12-28-14-23/h3-7,11-12H,2,8-10,13-14H2,1H3,(H,21,22)
InChIKeyMFTVFXXZPZQNSU-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.36
Rot. Bonds7

About 8-benzyl-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]-7H-purine-2,6-dione

8-benzyl-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]-7H-purine-2,6-dione (PubChem CID 18449570) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 8-benzyl-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-benzyl-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]-7H-purine-2,6-dione
PubChem CID18449570
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name8-benzyl-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(CCN2C=CSC2)c1=O
InChIInChI=1S/C20H23N5O2S/c1-2-8-25-19(26)17-18(22-16(21-17)13-15-6-4-3-5-7-15)24(20(25)27)10-9-23-11-12-28-14-23/h3-7,11-12H,2,8-10,13-14H2,1H3,(H,21,22)
InChIKeyMFTVFXXZPZQNSU-UHFFFAOYSA-N
XLogP2.36
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]-7H-purine-2,6-dione?
The IUPAC name of 8-benzyl-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]-7H-purine-2,6-dione (CID 18449570) is 8-benzyl-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]-7H-purine-2,6-dione.
What is the SMILES notation for 8-benzyl-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]-7H-purine-2,6-dione?
The canonical SMILES for 8-benzyl-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(CCN2C=CSC2)c1=O.
What is the InChIKey of 8-benzyl-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]-7H-purine-2,6-dione?
The InChIKey is MFTVFXXZPZQNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-2-8-25-19(26)17-18(22-16(21-17)13-15-6-4-3-5-7-15)24(20(25)27)10-9-23-11-12-28-14-23/h3-7,11-12H,2,8-10,13-14H2,1H3,(H,21,22).
What are the key properties of 8-benzyl-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]-7H-purine-2,6-dione?
8-benzyl-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]-7H-purine-2,6-dione has a molecular weight of 397.50 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]-7H-purine-2,6-dione is sourced from PubChem (CID 18449570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).