5-[(3R)-1-[2-(4-tert-butylphenyl)acetyl]piperidin-3-yl]-3-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one

C26H30N6O2S — CID 136822598

About 5-[(3R)-1-[2-(4-tert-butylphenyl)acetyl]piperidin-3-yl]-3-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one

5-[(3R)-1-[2-(4-tert-butylphenyl)acetyl]piperidin-3-yl]-3-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 136822598) has the molecular formula C26H30N6O2S and a molecular weight of 490.63 g/mol. Its IUPAC name is 5-[(3R)-1-[2-(4-tert-butylphenyl)acetyl]piperidin-3-yl]-3-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[(3R)-1-[2-(4-tert-butylphenyl)acetyl]piperidin-3-yl]-3-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 136822598
• Molecular Formula: C26H30N6O2S
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.22
• IUPAC Name: 5-[(3R)-1-[2-(4-tert-butylphenyl)acetyl]piperidin-3-yl]-3-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: CC(C)(C)c1ccc(CC(=O)N2CCC[C@@H](c3nc4c(nnn4Cc4cccs4)c(=O)[nH]3)C2)cc1
• InChI: InChI=1S/C26H30N6O2S/c1-26(2,3)19-10-8-17(9-11-19)14-21(33)31-12-4-6-18(15-31)23-27-24-22(25(34)28-23)29-30-32(24)16-20-7-5-13-35-20/h5,7-11,13,18H,4,6,12,14-16H2,1-3H3,(H,27,28,34)/t18-/m1/s1
• InChIKey: DCCDKPKRTSJIHO-GOSISDBHSA-N
• XLogP: 3.87
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-1-[2-(4-tert-butylphenyl)acetyl]piperidin-3-yl]-3-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-[(3R)-1-[2-(4-tert-butylphenyl)acetyl]piperidin-3-yl]-3-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one (CID 136822598) is 5-[(3R)-1-[2-(4-tert-butylphenyl)acetyl]piperidin-3-yl]-3-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-[(3R)-1-[2-(4-tert-butylphenyl)acetyl]piperidin-3-yl]-3-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-[(3R)-1-[2-(4-tert-butylphenyl)acetyl]piperidin-3-yl]-3-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one is CC(C)(C)c1ccc(CC(=O)N2CCC[C@@H](c3nc4c(nnn4Cc4cccs4)c(=O)[nH]3)C2)cc1.

What is the InChIKey of 5-[(3R)-1-[2-(4-tert-butylphenyl)acetyl]piperidin-3-yl]-3-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one?

The InChIKey is DCCDKPKRTSJIHO-GOSISDBHSA-N. The full InChI is InChI=1S/C26H30N6O2S/c1-26(2,3)19-10-8-17(9-11-19)14-21(33)31-12-4-6-18(15-31)23-27-24-22(25(34)28-23)29-30-32(24)16-20-7-5-13-35-20/h5,7-11,13,18H,4,6,12,14-16H2,1-3H3,(H,27,28,34)/t18-/m1/s1.

What are the key properties of 5-[(3R)-1-[2-(4-tert-butylphenyl)acetyl]piperidin-3-yl]-3-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one?

5-[(3R)-1-[2-(4-tert-butylphenyl)acetyl]piperidin-3-yl]-3-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 490.63 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-1-[2-(4-tert-butylphenyl)acetyl]piperidin-3-yl]-3-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 136822598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).