2-(2,6-dioxo-3H-purin-9-yl)-2-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)propanamide

C22H18N6O3S — CID 142698702

IUPAC2-(2,6-dioxo-3H-purin-9-yl)-2-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)propanamide
SMILESCC(C)(C(=O)Nc1nc(-c2cccc3ccccc23)cs1)n1cnc2c(=O)[nH]c(=O)[nH]c21
InChIInChI=1S/C22H18N6O3S/c1-22(2,28-11-23-16-17(28)25-20(31)26-18(16)29)19(30)27-21-24-15(10-32-21)14-9-5-7-12-6-3-4-8-13(12)14/h3-11H,1-2H3,(H,24,27,30)(H2,25,26,29,31)
InChIKeyRYTXIVNYXVUPQX-UHFFFAOYSA-N
MW446.49 g/mol
LogP3.06
Rot. Bonds4

About 2-(2,6-dioxo-3H-purin-9-yl)-2-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)propanamide

2-(2,6-dioxo-3H-purin-9-yl)-2-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)propanamide (PubChem CID 142698702) has the molecular formula C22H18N6O3S and a molecular weight of 446.49 g/mol. Its IUPAC name is 2-(2,6-dioxo-3H-purin-9-yl)-2-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-(2,6-dioxo-3H-purin-9-yl)-2-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)propanamide
PubChem CID142698702
Molecular FormulaC22H18N6O3S
Molecular Weight446.49 g/mol
Exact Mass446.12
IUPAC Name2-(2,6-dioxo-3H-purin-9-yl)-2-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)propanamide
SMILESCC(C)(C(=O)Nc1nc(-c2cccc3ccccc23)cs1)n1cnc2c(=O)[nH]c(=O)[nH]c21
InChIInChI=1S/C22H18N6O3S/c1-22(2,28-11-23-16-17(28)25-20(31)26-18(16)29)19(30)27-21-24-15(10-32-21)14-9-5-7-12-6-3-4-8-13(12)14/h3-11H,1-2H3,(H,24,27,30)(H2,25,26,29,31)
InChIKeyRYTXIVNYXVUPQX-UHFFFAOYSA-N
XLogP3.06
TPSA125.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxo-3H-purin-9-yl)-2-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)propanamide?
The IUPAC name of 2-(2,6-dioxo-3H-purin-9-yl)-2-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)propanamide (CID 142698702) is 2-(2,6-dioxo-3H-purin-9-yl)-2-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 2-(2,6-dioxo-3H-purin-9-yl)-2-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 2-(2,6-dioxo-3H-purin-9-yl)-2-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)propanamide is CC(C)(C(=O)Nc1nc(-c2cccc3ccccc23)cs1)n1cnc2c(=O)[nH]c(=O)[nH]c21.
What is the InChIKey of 2-(2,6-dioxo-3H-purin-9-yl)-2-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)propanamide?
The InChIKey is RYTXIVNYXVUPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O3S/c1-22(2,28-11-23-16-17(28)25-20(31)26-18(16)29)19(30)27-21-24-15(10-32-21)14-9-5-7-12-6-3-4-8-13(12)14/h3-11H,1-2H3,(H,24,27,30)(H2,25,26,29,31).
What are the key properties of 2-(2,6-dioxo-3H-purin-9-yl)-2-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)propanamide?
2-(2,6-dioxo-3H-purin-9-yl)-2-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)propanamide has a molecular weight of 446.49 g/mol, XLogP of 3.06, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxo-3H-purin-9-yl)-2-methyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 142698702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).