(3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-(1-benzylpiperidin-4-yl)piperidine-3-carboxamide

C28H31N5O2 — CID 51661850

About (3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-(1-benzylpiperidin-4-yl)piperidine-3-carboxamide

(3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-(1-benzylpiperidin-4-yl)piperidine-3-carboxamide (PubChem CID 51661850) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is (3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-(1-benzylpiperidin-4-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-(1-benzylpiperidin-4-yl)piperidine-3-carboxamide
• PubChem CID: 51661850
• Molecular Formula: C28H31N5O2
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.25
• IUPAC Name: (3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-(1-benzylpiperidin-4-yl)piperidine-3-carboxamide
• SMILES: O=C(NC1CCN(Cc2ccccc2)CC1)[C@H]1CCCN(c2ncnc3c2oc2ccccc23)C1
• InChI: InChI=1S/C28H31N5O2/c34-28(31-22-12-15-32(16-13-22)17-20-7-2-1-3-8-20)21-9-6-14-33(18-21)27-26-25(29-19-30-27)23-10-4-5-11-24(23)35-26/h1-5,7-8,10-11,19,21-22H,6,9,12-18H2,(H,31,34)/t21-/m0/s1
• InChIKey: DXSVBCFYBMNZQI-NRFANRHFSA-N
• XLogP: 4.37
• TPSA: 74.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-(1-benzylpiperidin-4-yl)piperidine-3-carboxamide?

The IUPAC name of (3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-(1-benzylpiperidin-4-yl)piperidine-3-carboxamide (CID 51661850) is (3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-(1-benzylpiperidin-4-yl)piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-(1-benzylpiperidin-4-yl)piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-(1-benzylpiperidin-4-yl)piperidine-3-carboxamide is O=C(NC1CCN(Cc2ccccc2)CC1)[C@H]1CCCN(c2ncnc3c2oc2ccccc23)C1.

What is the InChIKey of (3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-(1-benzylpiperidin-4-yl)piperidine-3-carboxamide?

The InChIKey is DXSVBCFYBMNZQI-NRFANRHFSA-N. The full InChI is InChI=1S/C28H31N5O2/c34-28(31-22-12-15-32(16-13-22)17-20-7-2-1-3-8-20)21-9-6-14-33(18-21)27-26-25(29-19-30-27)23-10-4-5-11-24(23)35-26/h1-5,7-8,10-11,19,21-22H,6,9,12-18H2,(H,31,34)/t21-/m0/s1.

What are the key properties of (3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-(1-benzylpiperidin-4-yl)piperidine-3-carboxamide?

(3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-(1-benzylpiperidin-4-yl)piperidine-3-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-(1-benzylpiperidin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 51661850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).