3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-methylpiperidin-3-yl)propanamide

C20H28N4O2S — CID 120577825

About 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-methylpiperidin-3-yl)propanamide

3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-methylpiperidin-3-yl)propanamide (PubChem CID 120577825) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-methylpiperidin-3-yl)propanamide.

Molecular Properties

• Compound Name: 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-methylpiperidin-3-yl)propanamide
• PubChem CID: 120577825
• Molecular Formula: C20H28N4O2S
• Molecular Weight: 388.54 g/mol
• Exact Mass: 388.19
• IUPAC Name: 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-methylpiperidin-3-yl)propanamide
• SMILES: CC1CCc2c(sc3nc(CCC(=O)NC4CCCNC4C)[nH]c(=O)c23)C1
• InChI: InChI=1S/C20H28N4O2S/c1-11-5-6-13-15(10-11)27-20-18(13)19(26)23-16(24-20)7-8-17(25)22-14-4-3-9-21-12(14)2/h11-12,14,21H,3-10H2,1-2H3,(H,22,25)(H,23,24,26)
• InChIKey: IAJUMERTJFXGHQ-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.54
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-methylpiperidin-3-yl)propanamide?

The IUPAC name of 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-methylpiperidin-3-yl)propanamide (CID 120577825) is 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-methylpiperidin-3-yl)propanamide.

What is the SMILES notation for 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-methylpiperidin-3-yl)propanamide?

The canonical SMILES for 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-methylpiperidin-3-yl)propanamide is CC1CCc2c(sc3nc(CCC(=O)NC4CCCNC4C)[nH]c(=O)c23)C1.

What is the InChIKey of 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-methylpiperidin-3-yl)propanamide?

The InChIKey is IAJUMERTJFXGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-11-5-6-13-15(10-11)27-20-18(13)19(26)23-16(24-20)7-8-17(25)22-14-4-3-9-21-12(14)2/h11-12,14,21H,3-10H2,1-2H3,(H,22,25)(H,23,24,26).

What are the key properties of 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-methylpiperidin-3-yl)propanamide?

3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-methylpiperidin-3-yl)propanamide has a molecular weight of 388.54 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-methylpiperidin-3-yl)propanamide is sourced from PubChem (CID 120577825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).