(2S)-1-(6-hydroxy-1,3-benzoxazol-2-yl)-N-[2-[(2R,6R)-2-(iodomethyl)-6-methylpiperidin-1-yl]ethyl]piperidine-2-carboxamide

C22H31IN4O3 — CID 163909865

About (2S)-1-(6-hydroxy-1,3-benzoxazol-2-yl)-N-[2-[(2R,6R)-2-(iodomethyl)-6-methylpiperidin-1-yl]ethyl]piperidine-2-carboxamide

(2S)-1-(6-hydroxy-1,3-benzoxazol-2-yl)-N-[2-[(2R,6R)-2-(iodomethyl)-6-methylpiperidin-1-yl]ethyl]piperidine-2-carboxamide (PubChem CID 163909865) has the molecular formula C22H31IN4O3 and a molecular weight of 526.42 g/mol. Its IUPAC name is (2S)-1-(6-hydroxy-1,3-benzoxazol-2-yl)-N-[2-[(2R,6R)-2-(iodomethyl)-6-methylpiperidin-1-yl]ethyl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(6-hydroxy-1,3-benzoxazol-2-yl)-N-[2-[(2R,6R)-2-(iodomethyl)-6-methylpiperidin-1-yl]ethyl]piperidine-2-carboxamide
• PubChem CID: 163909865
• Molecular Formula: C22H31IN4O3
• Molecular Weight: 526.42 g/mol
• Exact Mass: 526.14
• IUPAC Name: (2S)-1-(6-hydroxy-1,3-benzoxazol-2-yl)-N-[2-[(2R,6R)-2-(iodomethyl)-6-methylpiperidin-1-yl]ethyl]piperidine-2-carboxamide
• SMILES: C[C@@H]1CCC[C@H](CI)N1CCNC(=O)[C@@H]1CCCCN1c1nc2ccc(O)cc2o1
• InChI: InChI=1S/C22H31IN4O3/c1-15-5-4-6-16(14-23)26(15)12-10-24-21(29)19-7-2-3-11-27(19)22-25-18-9-8-17(28)13-20(18)30-22/h8-9,13,15-16,19,28H,2-7,10-12,14H2,1H3,(H,24,29)/t15-,16-,19+/m1/s1
• InChIKey: QRDNUMSKJXLHLX-MDZRGWNJSA-N
• XLogP: 3.69
• TPSA: 81.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.42
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(6-hydroxy-1,3-benzoxazol-2-yl)-N-[2-[(2R,6R)-2-(iodomethyl)-6-methylpiperidin-1-yl]ethyl]piperidine-2-carboxamide?

The IUPAC name of (2S)-1-(6-hydroxy-1,3-benzoxazol-2-yl)-N-[2-[(2R,6R)-2-(iodomethyl)-6-methylpiperidin-1-yl]ethyl]piperidine-2-carboxamide (CID 163909865) is (2S)-1-(6-hydroxy-1,3-benzoxazol-2-yl)-N-[2-[(2R,6R)-2-(iodomethyl)-6-methylpiperidin-1-yl]ethyl]piperidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(6-hydroxy-1,3-benzoxazol-2-yl)-N-[2-[(2R,6R)-2-(iodomethyl)-6-methylpiperidin-1-yl]ethyl]piperidine-2-carboxamide?

The canonical SMILES for (2S)-1-(6-hydroxy-1,3-benzoxazol-2-yl)-N-[2-[(2R,6R)-2-(iodomethyl)-6-methylpiperidin-1-yl]ethyl]piperidine-2-carboxamide is C[C@@H]1CCC[C@H](CI)N1CCNC(=O)[C@@H]1CCCCN1c1nc2ccc(O)cc2o1.

What is the InChIKey of (2S)-1-(6-hydroxy-1,3-benzoxazol-2-yl)-N-[2-[(2R,6R)-2-(iodomethyl)-6-methylpiperidin-1-yl]ethyl]piperidine-2-carboxamide?

The InChIKey is QRDNUMSKJXLHLX-MDZRGWNJSA-N. The full InChI is InChI=1S/C22H31IN4O3/c1-15-5-4-6-16(14-23)26(15)12-10-24-21(29)19-7-2-3-11-27(19)22-25-18-9-8-17(28)13-20(18)30-22/h8-9,13,15-16,19,28H,2-7,10-12,14H2,1H3,(H,24,29)/t15-,16-,19+/m1/s1.

What are the key properties of (2S)-1-(6-hydroxy-1,3-benzoxazol-2-yl)-N-[2-[(2R,6R)-2-(iodomethyl)-6-methylpiperidin-1-yl]ethyl]piperidine-2-carboxamide?

(2S)-1-(6-hydroxy-1,3-benzoxazol-2-yl)-N-[2-[(2R,6R)-2-(iodomethyl)-6-methylpiperidin-1-yl]ethyl]piperidine-2-carboxamide has a molecular weight of 526.42 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(6-hydroxy-1,3-benzoxazol-2-yl)-N-[2-[(2R,6R)-2-(iodomethyl)-6-methylpiperidin-1-yl]ethyl]piperidine-2-carboxamide is sourced from PubChem (CID 163909865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).