2-(3-methoxy-2,6-dioxopurin-9-yl)-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-2-methylpropanamide

C21H22N6O5S — CID 142698713

IUPAC2-(3-methoxy-2,6-dioxopurin-9-yl)-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-2-methylpropanamide
SMILESCOc1ccc(Cc2csc(NC(=O)C(C)(C)n3cnc4c(=O)[nH]c(=O)n(OC)c43)n2)cc1
InChIInChI=1S/C21H22N6O5S/c1-21(2,26-11-22-15-16(28)24-20(30)27(32-4)17(15)26)18(29)25-19-23-13(10-33-19)9-12-5-7-14(31-3)8-6-12/h5-8,10-11H,9H2,1-4H3,(H,23,25,29)(H,24,28,30)
InChIKeyMCRHKBYVDJZPIW-UHFFFAOYSA-N
MW470.51 g/mol
LogP1.37
Rot. Bonds7

About 2-(3-methoxy-2,6-dioxopurin-9-yl)-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-2-methylpropanamide

2-(3-methoxy-2,6-dioxopurin-9-yl)-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-2-methylpropanamide (PubChem CID 142698713) has the molecular formula C21H22N6O5S and a molecular weight of 470.51 g/mol. Its IUPAC name is 2-(3-methoxy-2,6-dioxopurin-9-yl)-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-(3-methoxy-2,6-dioxopurin-9-yl)-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-2-methylpropanamide
PubChem CID142698713
Molecular FormulaC21H22N6O5S
Molecular Weight470.51 g/mol
Exact Mass470.14
IUPAC Name2-(3-methoxy-2,6-dioxopurin-9-yl)-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-2-methylpropanamide
SMILESCOc1ccc(Cc2csc(NC(=O)C(C)(C)n3cnc4c(=O)[nH]c(=O)n(OC)c43)n2)cc1
InChIInChI=1S/C21H22N6O5S/c1-21(2,26-11-22-15-16(28)24-20(30)27(32-4)17(15)26)18(29)25-19-23-13(10-33-19)9-12-5-7-14(31-3)8-6-12/h5-8,10-11H,9H2,1-4H3,(H,23,25,29)(H,24,28,30)
InChIKeyMCRHKBYVDJZPIW-UHFFFAOYSA-N
XLogP1.37
TPSA133.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-2,6-dioxopurin-9-yl)-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-2-methylpropanamide?
The IUPAC name of 2-(3-methoxy-2,6-dioxopurin-9-yl)-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-2-methylpropanamide (CID 142698713) is 2-(3-methoxy-2,6-dioxopurin-9-yl)-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-2-methylpropanamide.
What is the SMILES notation for 2-(3-methoxy-2,6-dioxopurin-9-yl)-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-2-methylpropanamide?
The canonical SMILES for 2-(3-methoxy-2,6-dioxopurin-9-yl)-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-2-methylpropanamide is COc1ccc(Cc2csc(NC(=O)C(C)(C)n3cnc4c(=O)[nH]c(=O)n(OC)c43)n2)cc1.
What is the InChIKey of 2-(3-methoxy-2,6-dioxopurin-9-yl)-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-2-methylpropanamide?
The InChIKey is MCRHKBYVDJZPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O5S/c1-21(2,26-11-22-15-16(28)24-20(30)27(32-4)17(15)26)18(29)25-19-23-13(10-33-19)9-12-5-7-14(31-3)8-6-12/h5-8,10-11H,9H2,1-4H3,(H,23,25,29)(H,24,28,30).
What are the key properties of 2-(3-methoxy-2,6-dioxopurin-9-yl)-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-2-methylpropanamide?
2-(3-methoxy-2,6-dioxopurin-9-yl)-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-2-methylpropanamide has a molecular weight of 470.51 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-2,6-dioxopurin-9-yl)-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-2-methylpropanamide is sourced from PubChem (CID 142698713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).