N'-[5-(4-cyanophenyl)sulfanyl-3-phenoxy-2-pyridinyl]-2-methyl-N-[(Z)-1-[1-[(E)-pent-2-en-2-yl]piperidin-4-yl]but-2-en-2-yl]butanimidamide

C37H45N5OS — CID 143648164

About N'-[5-(4-cyanophenyl)sulfanyl-3-phenoxy-2-pyridinyl]-2-methyl-N-[(Z)-1-[1-[(E)-pent-2-en-2-yl]piperidin-4-yl]but-2-en-2-yl]butanimidamide

N'-[5-(4-cyanophenyl)sulfanyl-3-phenoxy-2-pyridinyl]-2-methyl-N-[(Z)-1-[1-[(E)-pent-2-en-2-yl]piperidin-4-yl]but-2-en-2-yl]butanimidamide (PubChem CID 143648164) has the molecular formula C37H45N5OS and a molecular weight of 607.87 g/mol. Its IUPAC name is N'-[5-(4-cyanophenyl)sulfanyl-3-phenoxy-2-pyridinyl]-2-methyl-N-[(Z)-1-[1-[(E)-pent-2-en-2-yl]piperidin-4-yl]but-2-en-2-yl]butanimidamide.

Molecular Properties

• Compound Name: N'-[5-(4-cyanophenyl)sulfanyl-3-phenoxy-2-pyridinyl]-2-methyl-N-[(Z)-1-[1-[(E)-pent-2-en-2-yl]piperidin-4-yl]but-2-en-2-yl]butanimidamide
• PubChem CID: 143648164
• Molecular Formula: C37H45N5OS
• Molecular Weight: 607.87 g/mol
• Exact Mass: 607.33
• IUPAC Name: N'-[5-(4-cyanophenyl)sulfanyl-3-phenoxy-2-pyridinyl]-2-methyl-N-[(Z)-1-[1-[(E)-pent-2-en-2-yl]piperidin-4-yl]but-2-en-2-yl]butanimidamide
• SMILES: C/C=C(/CC1CCN(/C(C)=C/CC)CC1)N/C(=N/c1ncc(Sc2ccc(C#N)cc2)cc1Oc1ccccc1)C(C)CC
• InChI: InChI=1S/C37H45N5OS/c1-6-12-28(5)42-21-19-29(20-22-42)23-31(8-3)40-36(27(4)7-2)41-37-35(43-32-13-10-9-11-14-32)24-34(26-39-37)44-33-17-15-30(25-38)16-18-33/h8-18,24,26-27,29H,6-7,19-23H2,1-5H3,(H,39,40,41)/b28-12+,31-8-
• InChIKey: TUWUKZZWKBNZAC-DLVBXESDSA-N
• XLogP: 9.88
• TPSA: 73.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.87
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[5-(4-cyanophenyl)sulfanyl-3-phenoxy-2-pyridinyl]-2-methyl-N-[(Z)-1-[1-[(E)-pent-2-en-2-yl]piperidin-4-yl]but-2-en-2-yl]butanimidamide?

The IUPAC name of N'-[5-(4-cyanophenyl)sulfanyl-3-phenoxy-2-pyridinyl]-2-methyl-N-[(Z)-1-[1-[(E)-pent-2-en-2-yl]piperidin-4-yl]but-2-en-2-yl]butanimidamide (CID 143648164) is N'-[5-(4-cyanophenyl)sulfanyl-3-phenoxy-2-pyridinyl]-2-methyl-N-[(Z)-1-[1-[(E)-pent-2-en-2-yl]piperidin-4-yl]but-2-en-2-yl]butanimidamide.

What is the SMILES notation for N'-[5-(4-cyanophenyl)sulfanyl-3-phenoxy-2-pyridinyl]-2-methyl-N-[(Z)-1-[1-[(E)-pent-2-en-2-yl]piperidin-4-yl]but-2-en-2-yl]butanimidamide?

The canonical SMILES for N'-[5-(4-cyanophenyl)sulfanyl-3-phenoxy-2-pyridinyl]-2-methyl-N-[(Z)-1-[1-[(E)-pent-2-en-2-yl]piperidin-4-yl]but-2-en-2-yl]butanimidamide is C/C=C(/CC1CCN(/C(C)=C/CC)CC1)N/C(=N/c1ncc(Sc2ccc(C#N)cc2)cc1Oc1ccccc1)C(C)CC.

What is the InChIKey of N'-[5-(4-cyanophenyl)sulfanyl-3-phenoxy-2-pyridinyl]-2-methyl-N-[(Z)-1-[1-[(E)-pent-2-en-2-yl]piperidin-4-yl]but-2-en-2-yl]butanimidamide?

The InChIKey is TUWUKZZWKBNZAC-DLVBXESDSA-N. The full InChI is InChI=1S/C37H45N5OS/c1-6-12-28(5)42-21-19-29(20-22-42)23-31(8-3)40-36(27(4)7-2)41-37-35(43-32-13-10-9-11-14-32)24-34(26-39-37)44-33-17-15-30(25-38)16-18-33/h8-18,24,26-27,29H,6-7,19-23H2,1-5H3,(H,39,40,41)/b28-12+,31-8-.

What are the key properties of N'-[5-(4-cyanophenyl)sulfanyl-3-phenoxy-2-pyridinyl]-2-methyl-N-[(Z)-1-[1-[(E)-pent-2-en-2-yl]piperidin-4-yl]but-2-en-2-yl]butanimidamide?

N'-[5-(4-cyanophenyl)sulfanyl-3-phenoxy-2-pyridinyl]-2-methyl-N-[(Z)-1-[1-[(E)-pent-2-en-2-yl]piperidin-4-yl]but-2-en-2-yl]butanimidamide has a molecular weight of 607.87 g/mol, XLogP of 9.88, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[5-(4-cyanophenyl)sulfanyl-3-phenoxy-2-pyridinyl]-2-methyl-N-[(Z)-1-[1-[(E)-pent-2-en-2-yl]piperidin-4-yl]but-2-en-2-yl]butanimidamide is sourced from PubChem (CID 143648164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).