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

C18H16N6O3S — CID 9114840

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3nccs3)cc2)n(C)c1=O
InChIInChI=1S/C18H16N6O3S/c1-22-15-14(17(26)23(2)18(22)27)24(10-20-15)9-13(25)21-12-5-3-11(4-6-12)16-19-7-8-28-16/h3-8,10H,9H2,1-2H3,(H,21,25)
InChIKeyXEXMFSSSINTTTQ-UHFFFAOYSA-N
MW396.43 g/mol
LogP1.20
Rot. Bonds4

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

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide (PubChem CID 9114840) has the molecular formula C18H16N6O3S and a molecular weight of 396.43 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
PubChem CID9114840
Molecular FormulaC18H16N6O3S
Molecular Weight396.43 g/mol
Exact Mass396.10
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3nccs3)cc2)n(C)c1=O
InChIInChI=1S/C18H16N6O3S/c1-22-15-14(17(26)23(2)18(22)27)24(10-20-15)9-13(25)21-12-5-3-11(4-6-12)16-19-7-8-28-16/h3-8,10H,9H2,1-2H3,(H,21,25)
InChIKeyXEXMFSSSINTTTQ-UHFFFAOYSA-N
XLogP1.20
TPSA103.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 51.20
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-(1,3-thiazol-2-yl)phenyl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide (CID 9114840) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide is Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3nccs3)cc2)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide?
The InChIKey is XEXMFSSSINTTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O3S/c1-22-15-14(17(26)23(2)18(22)27)24(10-20-15)9-13(25)21-12-5-3-11(4-6-12)16-19-7-8-28-16/h3-8,10H,9H2,1-2H3,(H,21,25).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide has a molecular weight of 396.43 g/mol, XLogP of 1.20, 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-(1,3-thiazol-2-yl)phenyl]acetamide is sourced from PubChem (CID 9114840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).