1-[furan-2-ylmethyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide

C33H39N5O4S — CID 5215214

About 1-[furan-2-ylmethyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide

1-[furan-2-ylmethyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide (PubChem CID 5215214) has the molecular formula C33H39N5O4S and a molecular weight of 601.77 g/mol. Its IUPAC name is 1-[furan-2-ylmethyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[furan-2-ylmethyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide
• PubChem CID: 5215214
• Molecular Formula: C33H39N5O4S
• Molecular Weight: 601.77 g/mol
• Exact Mass: 601.27
• IUPAC Name: 1-[furan-2-ylmethyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide
• SMILES: O=C(CN1CC(c2ccccc2)NC1=S)N(Cc1ccco1)C1(C(=O)Nc2ccc(N3CCOCC3)cc2)CCCCC1
• InChI: InChI=1S/C33H39N5O4S/c39-30(24-37-23-29(35-32(37)43)25-8-3-1-4-9-25)38(22-28-10-7-19-42-28)33(15-5-2-6-16-33)31(40)34-26-11-13-27(14-12-26)36-17-20-41-21-18-36/h1,3-4,7-14,19,29H,2,5-6,15-18,20-24H2,(H,34,40)(H,35,43)
• InChIKey: XYURGDXIDJATMI-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 90.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.77
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[furan-2-ylmethyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide?

The IUPAC name of 1-[furan-2-ylmethyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide (CID 5215214) is 1-[furan-2-ylmethyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide.

What is the SMILES notation for 1-[furan-2-ylmethyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide?

The canonical SMILES for 1-[furan-2-ylmethyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide is O=C(CN1CC(c2ccccc2)NC1=S)N(Cc1ccco1)C1(C(=O)Nc2ccc(N3CCOCC3)cc2)CCCCC1.

What is the InChIKey of 1-[furan-2-ylmethyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide?

The InChIKey is XYURGDXIDJATMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O4S/c39-30(24-37-23-29(35-32(37)43)25-8-3-1-4-9-25)38(22-28-10-7-19-42-28)33(15-5-2-6-16-33)31(40)34-26-11-13-27(14-12-26)36-17-20-41-21-18-36/h1,3-4,7-14,19,29H,2,5-6,15-18,20-24H2,(H,34,40)(H,35,43).

What are the key properties of 1-[furan-2-ylmethyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide?

1-[furan-2-ylmethyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide has a molecular weight of 601.77 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[furan-2-ylmethyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 5215214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).