2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazole;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide

C23H23ClN8O4S — CID 160910977

About 2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazole;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide

2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazole;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide (PubChem CID 160910977) has the molecular formula C23H23ClN8O4S and a molecular weight of 543.01 g/mol. Its IUPAC name is 2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazole;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide.

Molecular Properties

• Compound Name: 2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazole;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide
• PubChem CID: 160910977
• Molecular Formula: C23H23ClN8O4S
• Molecular Weight: 543.01 g/mol
• Exact Mass: 542.13
• IUPAC Name: 2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazole;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide
• SMILES: Cc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(N)=O)n(C)c2=O)no1.Cc1ncc(-c2nccs2)cc1Cl
• InChI: InChI=1S/C14H16N6O4.C9H7ClN2S/c1-7-4-9(17-24-7)5-19-13(22)10-12(18(3)14(19)23)16-6-20(10)8(2)11(15)21;1-6-8(10)4-7(5-12-6)9-11-2-3-13-9/h4,6,8H,5H2,1-3H3,(H2,15,21);2-5H,1H3/t8-;/m0./s1
• InChIKey: SQTSDOGTBMFBRO-QRPNPIFTSA-N
• XLogP: 2.45
• TPSA: 156.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.01
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazole;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide?

The IUPAC name of 2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazole;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide (CID 160910977) is 2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazole;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide.

What is the SMILES notation for 2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazole;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide?

The canonical SMILES for 2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazole;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide is Cc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(N)=O)n(C)c2=O)no1.Cc1ncc(-c2nccs2)cc1Cl.

What is the InChIKey of 2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazole;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide?

The InChIKey is SQTSDOGTBMFBRO-QRPNPIFTSA-N. The full InChI is InChI=1S/C14H16N6O4.C9H7ClN2S/c1-7-4-9(17-24-7)5-19-13(22)10-12(18(3)14(19)23)16-6-20(10)8(2)11(15)21;1-6-8(10)4-7(5-12-6)9-11-2-3-13-9/h4,6,8H,5H2,1-3H3,(H2,15,21);2-5H,1H3/t8-;/m0./s1.

What are the key properties of 2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazole;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide?

2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazole;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide has a molecular weight of 543.01 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-6-methyl-3-pyridinyl)-1,3-thiazole;(2S)-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide is sourced from PubChem (CID 160910977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).