methyl 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-phenylethylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetate

C28H37N3O3S — CID 59830718

About methyl 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-phenylethylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetate

methyl 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-phenylethylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetate (PubChem CID 59830718) has the molecular formula C28H37N3O3S and a molecular weight of 495.69 g/mol. Its IUPAC name is methyl 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-phenylethylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-phenylethylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetate
• PubChem CID: 59830718
• Molecular Formula: C28H37N3O3S
• Molecular Weight: 495.69 g/mol
• Exact Mass: 495.26
• IUPAC Name: methyl 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-phenylethylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetate
• SMILES: COC(=O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(SCCc3ccccc3)n2)C1
• InChI: InChI=1S/C28H37N3O3S/c1-34-26(32)19-22-11-8-17-31(20-22)25-15-14-24(27(33)29-23-12-6-3-7-13-23)28(30-25)35-18-16-21-9-4-2-5-10-21/h2,4-5,9-10,14-15,22-23H,3,6-8,11-13,16-20H2,1H3,(H,29,33)/t22-/m0/s1
• InChIKey: SGCCIAFXSGBYHF-QFIPXVFZSA-N
• XLogP: 5.26
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.69
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-phenylethylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetate?

The IUPAC name of methyl 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-phenylethylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetate (CID 59830718) is methyl 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-phenylethylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetate.

What is the SMILES notation for methyl 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-phenylethylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetate?

The canonical SMILES for methyl 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-phenylethylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetate is COC(=O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(SCCc3ccccc3)n2)C1.

What is the InChIKey of methyl 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-phenylethylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetate?

The InChIKey is SGCCIAFXSGBYHF-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H37N3O3S/c1-34-26(32)19-22-11-8-17-31(20-22)25-15-14-24(27(33)29-23-12-6-3-7-13-23)28(30-25)35-18-16-21-9-4-2-5-10-21/h2,4-5,9-10,14-15,22-23H,3,6-8,11-13,16-20H2,1H3,(H,29,33)/t22-/m0/s1.

What are the key properties of methyl 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-phenylethylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetate?

methyl 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-phenylethylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetate has a molecular weight of 495.69 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-phenylethylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetate is sourced from PubChem (CID 59830718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).