2-(2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-[4-(1,3-thiazol-5-yl)phenyl]acetamide

C18H18N6O3S — CID 154934651

IUPAC2-(2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-[4-(1,3-thiazol-5-yl)phenyl]acetamide
SMILESCN1C(=O)c2c(ncn2CC(=O)Nc2ccc(-c3cncs3)cc2)N(C)C1O
InChIInChI=1S/C18H18N6O3S/c1-22-16-15(17(26)23(2)18(22)27)24(9-20-16)8-14(25)21-12-5-3-11(4-6-12)13-7-19-10-28-13/h3-7,9-10,18,27H,8H2,1-2H3,(H,21,25)
InChIKeyZXRPPTPHNNRWEJ-UHFFFAOYSA-N
MW398.45 g/mol
LogP1.44
Rot. Bonds4

About 2-(2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-[4-(1,3-thiazol-5-yl)phenyl]acetamide

2-(2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-[4-(1,3-thiazol-5-yl)phenyl]acetamide (PubChem CID 154934651) has the molecular formula C18H18N6O3S and a molecular weight of 398.45 g/mol. Its IUPAC name is 2-(2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-[4-(1,3-thiazol-5-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-[4-(1,3-thiazol-5-yl)phenyl]acetamide
PubChem CID154934651
Molecular FormulaC18H18N6O3S
Molecular Weight398.45 g/mol
Exact Mass398.12
IUPAC Name2-(2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-[4-(1,3-thiazol-5-yl)phenyl]acetamide
SMILESCN1C(=O)c2c(ncn2CC(=O)Nc2ccc(-c3cncs3)cc2)N(C)C1O
InChIInChI=1S/C18H18N6O3S/c1-22-16-15(17(26)23(2)18(22)27)24(9-20-16)8-14(25)21-12-5-3-11(4-6-12)13-7-19-10-28-13/h3-7,9-10,18,27H,8H2,1-2H3,(H,21,25)
InChIKeyZXRPPTPHNNRWEJ-UHFFFAOYSA-N
XLogP1.44
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-[4-(1,3-thiazol-5-yl)phenyl]acetamide?
The IUPAC name of 2-(2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-[4-(1,3-thiazol-5-yl)phenyl]acetamide (CID 154934651) is 2-(2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-[4-(1,3-thiazol-5-yl)phenyl]acetamide.
What is the SMILES notation for 2-(2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-[4-(1,3-thiazol-5-yl)phenyl]acetamide?
The canonical SMILES for 2-(2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-[4-(1,3-thiazol-5-yl)phenyl]acetamide is CN1C(=O)c2c(ncn2CC(=O)Nc2ccc(-c3cncs3)cc2)N(C)C1O.
What is the InChIKey of 2-(2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-[4-(1,3-thiazol-5-yl)phenyl]acetamide?
The InChIKey is ZXRPPTPHNNRWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3S/c1-22-16-15(17(26)23(2)18(22)27)24(9-20-16)8-14(25)21-12-5-3-11(4-6-12)13-7-19-10-28-13/h3-7,9-10,18,27H,8H2,1-2H3,(H,21,25).
What are the key properties of 2-(2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-[4-(1,3-thiazol-5-yl)phenyl]acetamide?
2-(2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-[4-(1,3-thiazol-5-yl)phenyl]acetamide has a molecular weight of 398.45 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-[4-(1,3-thiazol-5-yl)phenyl]acetamide is sourced from PubChem (CID 154934651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).