2-[(2S)-1-(2-methylpropanoyl)piperidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C21H26N4O3S — CID 136860325

About 2-[(2S)-1-(2-methylpropanoyl)piperidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-[(2S)-1-(2-methylpropanoyl)piperidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136860325) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-[(2S)-1-(2-methylpropanoyl)piperidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(2S)-1-(2-methylpropanoyl)piperidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 136860325
• Molecular Formula: C21H26N4O3S
• Molecular Weight: 414.53 g/mol
• Exact Mass: 414.17
• IUPAC Name: 2-[(2S)-1-(2-methylpropanoyl)piperidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: CC(C)C(=O)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CN(C(=O)c1cccs1)CC2
• InChI: InChI=1S/C21H26N4O3S/c1-13(2)20(27)25-9-4-3-6-16(25)18-22-15-8-10-24(12-14(15)19(26)23-18)21(28)17-7-5-11-29-17/h5,7,11,13,16H,3-4,6,8-10,12H2,1-2H3,(H,22,23,26)/t16-/m0/s1
• InChIKey: PCNPBXOWSQKIKU-INIZCTEOSA-N
• XLogP: 2.74
• TPSA: 86.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.53
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2-methylpropanoyl)piperidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 2-[(2S)-1-(2-methylpropanoyl)piperidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136860325) is 2-[(2S)-1-(2-methylpropanoyl)piperidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[(2S)-1-(2-methylpropanoyl)piperidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[(2S)-1-(2-methylpropanoyl)piperidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC(C)C(=O)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CN(C(=O)c1cccs1)CC2.

What is the InChIKey of 2-[(2S)-1-(2-methylpropanoyl)piperidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is PCNPBXOWSQKIKU-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-13(2)20(27)25-9-4-3-6-16(25)18-22-15-8-10-24(12-14(15)19(26)23-18)21(28)17-7-5-11-29-17/h5,7,11,13,16H,3-4,6,8-10,12H2,1-2H3,(H,22,23,26)/t16-/m0/s1.

What are the key properties of 2-[(2S)-1-(2-methylpropanoyl)piperidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

2-[(2S)-1-(2-methylpropanoyl)piperidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 414.53 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-(2-methylpropanoyl)piperidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136860325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).