N-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide

C23H18ClN7O3S — CID 118961195

IUPACN-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide
SMILESCn1c(=O)n(Cc2ccccn2)c(=O)c2c1ncn2CC(=O)Nc1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C23H18ClN7O3S/c1-29-20-19(22(33)31(23(29)34)10-16-4-2-3-9-25-16)30(13-26-20)11-18(32)27-17-12-35-21(28-17)14-5-7-15(24)8-6-14/h2-9,12-13H,10-11H2,1H3,(H,27,32)
InChIKeyGNTSRCHLMHYOEA-UHFFFAOYSA-N
MW507.96 g/mol
LogP2.76
Rot. Bonds6

About N-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide

N-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide (PubChem CID 118961195) has the molecular formula C23H18ClN7O3S and a molecular weight of 507.96 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide
PubChem CID118961195
Molecular FormulaC23H18ClN7O3S
Molecular Weight507.96 g/mol
Exact Mass507.09
IUPAC NameN-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide
SMILESCn1c(=O)n(Cc2ccccn2)c(=O)c2c1ncn2CC(=O)Nc1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C23H18ClN7O3S/c1-29-20-19(22(33)31(23(29)34)10-16-4-2-3-9-25-16)30(13-26-20)11-18(32)27-17-12-35-21(28-17)14-5-7-15(24)8-6-14/h2-9,12-13H,10-11H2,1H3,(H,27,32)
InChIKeyGNTSRCHLMHYOEA-UHFFFAOYSA-N
XLogP2.76
TPSA116.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.96
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide (CID 118961195) is N-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide is Cn1c(=O)n(Cc2ccccn2)c(=O)c2c1ncn2CC(=O)Nc1csc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of N-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide?
The InChIKey is GNTSRCHLMHYOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN7O3S/c1-29-20-19(22(33)31(23(29)34)10-16-4-2-3-9-25-16)30(13-26-20)11-18(32)27-17-12-35-21(28-17)14-5-7-15(24)8-6-14/h2-9,12-13H,10-11H2,1H3,(H,27,32).
What are the key properties of N-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide?
N-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide has a molecular weight of 507.96 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]acetamide is sourced from PubChem (CID 118961195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).