[4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(methylsulfanylcarbamoyl)-3-(C-piperidin-4-yloxycarbonimidoyl)-2-pyridinyl]-phenylazanium

C30H35N8O2S+ — CID 145290623

About [4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(methylsulfanylcarbamoyl)-3-(C-piperidin-4-yloxycarbonimidoyl)-2-pyridinyl]-phenylazanium

[4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(methylsulfanylcarbamoyl)-3-(C-piperidin-4-yloxycarbonimidoyl)-2-pyridinyl]-phenylazanium (PubChem CID 145290623) has the molecular formula C30H35N8O2S+ and a molecular weight of 571.73 g/mol. Its IUPAC name is [4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(methylsulfanylcarbamoyl)-3-(C-piperidin-4-yloxycarbonimidoyl)-2-pyridinyl]-phenylazanium.

Molecular Properties

• Compound Name: [4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(methylsulfanylcarbamoyl)-3-(C-piperidin-4-yloxycarbonimidoyl)-2-pyridinyl]-phenylazanium
• PubChem CID: 145290623
• Molecular Formula: C30H35N8O2S+
• Molecular Weight: 571.73 g/mol
• Exact Mass: 571.26
• IUPAC Name: [4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(methylsulfanylcarbamoyl)-3-(C-piperidin-4-yloxycarbonimidoyl)-2-pyridinyl]-phenylazanium
• SMILES: [H]/N=C(\OC1CCNCC1)c1c(-c2ccc(N3CCC(C#N)CC3)nc2)cc(C(=O)NSC)nc1[NH2+]c1ccccc1
• InChI: InChI=1S/C30H34N8O2S/c1-41-37-30(39)25-17-24(21-7-8-26(34-19-21)38-15-11-20(18-31)12-16-38)27(28(32)40-23-9-13-33-14-10-23)29(36-25)35-22-5-3-2-4-6-22/h2-8,17,19-20,23,32-33H,9-16H2,1H3,(H,35,36)(H,37,39)/p+1/b32-28-
• InChIKey: YWVCEYRRLMSENP-BLCKFSMSSA-O
• XLogP: 3.51
• TPSA: 143.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.73
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(methylsulfanylcarbamoyl)-3-(C-piperidin-4-yloxycarbonimidoyl)-2-pyridinyl]-phenylazanium?

The IUPAC name of [4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(methylsulfanylcarbamoyl)-3-(C-piperidin-4-yloxycarbonimidoyl)-2-pyridinyl]-phenylazanium (CID 145290623) is [4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(methylsulfanylcarbamoyl)-3-(C-piperidin-4-yloxycarbonimidoyl)-2-pyridinyl]-phenylazanium.

What is the SMILES notation for [4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(methylsulfanylcarbamoyl)-3-(C-piperidin-4-yloxycarbonimidoyl)-2-pyridinyl]-phenylazanium?

The canonical SMILES for [4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(methylsulfanylcarbamoyl)-3-(C-piperidin-4-yloxycarbonimidoyl)-2-pyridinyl]-phenylazanium is [H]/N=C(\OC1CCNCC1)c1c(-c2ccc(N3CCC(C#N)CC3)nc2)cc(C(=O)NSC)nc1[NH2+]c1ccccc1.

What is the InChIKey of [4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(methylsulfanylcarbamoyl)-3-(C-piperidin-4-yloxycarbonimidoyl)-2-pyridinyl]-phenylazanium?

The InChIKey is YWVCEYRRLMSENP-BLCKFSMSSA-O. The full InChI is InChI=1S/C30H34N8O2S/c1-41-37-30(39)25-17-24(21-7-8-26(34-19-21)38-15-11-20(18-31)12-16-38)27(28(32)40-23-9-13-33-14-10-23)29(36-25)35-22-5-3-2-4-6-22/h2-8,17,19-20,23,32-33H,9-16H2,1H3,(H,35,36)(H,37,39)/p+1/b32-28-.

What are the key properties of [4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(methylsulfanylcarbamoyl)-3-(C-piperidin-4-yloxycarbonimidoyl)-2-pyridinyl]-phenylazanium?

[4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(methylsulfanylcarbamoyl)-3-(C-piperidin-4-yloxycarbonimidoyl)-2-pyridinyl]-phenylazanium has a molecular weight of 571.73 g/mol, XLogP of 3.51, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(methylsulfanylcarbamoyl)-3-(C-piperidin-4-yloxycarbonimidoyl)-2-pyridinyl]-phenylazanium is sourced from PubChem (CID 145290623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).