2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide

C18H15FN6O3S — CID 4553544

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3ccc(F)cc3)cs2)n(C)c1=O
InChIInChI=1S/C18H15FN6O3S/c1-23-15-14(16(27)24(2)18(23)28)25(9-20-15)7-13(26)22-17-21-12(8-29-17)10-3-5-11(19)6-4-10/h3-6,8-9H,7H2,1-2H3,(H,21,22,26)
InChIKeyCMEUWMJLZAWUMB-UHFFFAOYSA-N
MW414.42 g/mol
LogP1.34
Rot. Bonds4

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 4553544) has the molecular formula C18H15FN6O3S and a molecular weight of 414.42 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID4553544
Molecular FormulaC18H15FN6O3S
Molecular Weight414.42 g/mol
Exact Mass414.09
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3ccc(F)cc3)cs2)n(C)c1=O
InChIInChI=1S/C18H15FN6O3S/c1-23-15-14(16(27)24(2)18(23)28)25(9-20-15)7-13(26)22-17-21-12(8-29-17)10-3-5-11(19)6-4-10/h3-6,8-9H,7H2,1-2H3,(H,21,22,26)
InChIKeyCMEUWMJLZAWUMB-UHFFFAOYSA-N
XLogP1.34
TPSA103.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide (CID 4553544) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide is Cn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3ccc(F)cc3)cs2)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is CMEUWMJLZAWUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN6O3S/c1-23-15-14(16(27)24(2)18(23)28)25(9-20-15)7-13(26)22-17-21-12(8-29-17)10-3-5-11(19)6-4-10/h3-6,8-9H,7H2,1-2H3,(H,21,22,26).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 414.42 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 4553544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).