7-methyl-2-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C20H28N4O2S — CID 119562162

About 7-methyl-2-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

7-methyl-2-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 119562162) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 7-methyl-2-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-methyl-2-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 119562162
• Molecular Formula: C20H28N4O2S
• Molecular Weight: 388.54 g/mol
• Exact Mass: 388.19
• IUPAC Name: 7-methyl-2-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: CNC1CCN(C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCC(C)C4)CC1
• InChI: InChI=1S/C20H28N4O2S/c1-12-3-4-14-15(11-12)27-20-18(14)19(26)22-16(23-20)5-6-17(25)24-9-7-13(21-2)8-10-24/h12-13,21H,3-11H2,1-2H3,(H,22,23,26)
• InChIKey: RAQFGZVHIUWWRQ-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• 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	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 7-methyl-2-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 119562162) is 7-methyl-2-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 7-methyl-2-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 7-methyl-2-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CNC1CCN(C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCC(C)C4)CC1.

What is the InChIKey of 7-methyl-2-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is RAQFGZVHIUWWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-12-3-4-14-15(11-12)27-20-18(14)19(26)22-16(23-20)5-6-17(25)24-9-7-13(21-2)8-10-24/h12-13,21H,3-11H2,1-2H3,(H,22,23,26).

What are the key properties of 7-methyl-2-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

7-methyl-2-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 388.54 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-2-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 119562162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).