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

C17H13FN6O2S — CID 44602996

IUPACN-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(1-methyl-6-oxopurin-7-yl)acetamide
SMILESCn1cnc2ncn(CC(=O)Nc3nc(-c4ccc(F)cc4)cs3)c2c1=O
InChIInChI=1S/C17H13FN6O2S/c1-23-8-19-15-14(16(23)26)24(9-20-15)6-13(25)22-17-21-12(7-27-17)10-2-4-11(18)5-3-10/h2-5,7-9H,6H2,1H3,(H,21,22,25)
InChIKeyDFWFGXNJBLHVHY-UHFFFAOYSA-N
MW384.40 g/mol
LogP2.03
Rot. Bonds4

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

N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(1-methyl-6-oxopurin-7-yl)acetamide (PubChem CID 44602996) has the molecular formula C17H13FN6O2S and a molecular weight of 384.40 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(1-methyl-6-oxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(1-methyl-6-oxopurin-7-yl)acetamide
PubChem CID44602996
Molecular FormulaC17H13FN6O2S
Molecular Weight384.40 g/mol
Exact Mass384.08
IUPAC NameN-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(1-methyl-6-oxopurin-7-yl)acetamide
SMILESCn1cnc2ncn(CC(=O)Nc3nc(-c4ccc(F)cc4)cs3)c2c1=O
InChIInChI=1S/C17H13FN6O2S/c1-23-8-19-15-14(16(23)26)24(9-20-15)6-13(25)22-17-21-12(7-27-17)10-2-4-11(18)5-3-10/h2-5,7-9H,6H2,1H3,(H,21,22,25)
InChIKeyDFWFGXNJBLHVHY-UHFFFAOYSA-N
XLogP2.03
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(1-methyl-6-oxopurin-7-yl)acetamide?
The IUPAC name of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(1-methyl-6-oxopurin-7-yl)acetamide (CID 44602996) is N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(1-methyl-6-oxopurin-7-yl)acetamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(1-methyl-6-oxopurin-7-yl)acetamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(1-methyl-6-oxopurin-7-yl)acetamide is Cn1cnc2ncn(CC(=O)Nc3nc(-c4ccc(F)cc4)cs3)c2c1=O.
What is the InChIKey of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(1-methyl-6-oxopurin-7-yl)acetamide?
The InChIKey is DFWFGXNJBLHVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN6O2S/c1-23-8-19-15-14(16(23)26)24(9-20-15)6-13(25)22-17-21-12(7-27-17)10-2-4-11(18)5-3-10/h2-5,7-9H,6H2,1H3,(H,21,22,25).
What are the key properties of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(1-methyl-6-oxopurin-7-yl)acetamide?
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(1-methyl-6-oxopurin-7-yl)acetamide has a molecular weight of 384.40 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(1-methyl-6-oxopurin-7-yl)acetamide is sourced from PubChem (CID 44602996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).