N-[4-(dimethylamino)phenyl]-4-[(2-fluorophenyl)methyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]-1-methylpiperidine-4-carboxamide

C33H39FN6O2S — CID 4164903

About N-[4-(dimethylamino)phenyl]-4-[(2-fluorophenyl)methyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]-1-methylpiperidine-4-carboxamide

N-[4-(dimethylamino)phenyl]-4-[(2-fluorophenyl)methyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]-1-methylpiperidine-4-carboxamide (PubChem CID 4164903) has the molecular formula C33H39FN6O2S and a molecular weight of 602.78 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-4-[(2-fluorophenyl)methyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]-1-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(dimethylamino)phenyl]-4-[(2-fluorophenyl)methyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]-1-methylpiperidine-4-carboxamide
• PubChem CID: 4164903
• Molecular Formula: C33H39FN6O2S
• Molecular Weight: 602.78 g/mol
• Exact Mass: 602.28
• IUPAC Name: N-[4-(dimethylamino)phenyl]-4-[(2-fluorophenyl)methyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]-1-methylpiperidine-4-carboxamide
• SMILES: CN1CCC(C(=O)Nc2ccc(N(C)C)cc2)(N(Cc2ccccc2F)C(=O)CN2CC(c3ccccc3)NC2=S)CC1
• InChI: InChI=1S/C33H39FN6O2S/c1-37(2)27-15-13-26(14-16-27)35-31(42)33(17-19-38(3)20-18-33)40(21-25-11-7-8-12-28(25)34)30(41)23-39-22-29(36-32(39)43)24-9-5-4-6-10-24/h4-16,29H,17-23H2,1-3H3,(H,35,42)(H,36,43)
• InChIKey: HMZRSFZIQVDMPU-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 71.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.78
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 N-[4-(dimethylamino)phenyl]-4-[(2-fluorophenyl)methyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]-1-methylpiperidine-4-carboxamide?

The IUPAC name of N-[4-(dimethylamino)phenyl]-4-[(2-fluorophenyl)methyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]-1-methylpiperidine-4-carboxamide (CID 4164903) is N-[4-(dimethylamino)phenyl]-4-[(2-fluorophenyl)methyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]-1-methylpiperidine-4-carboxamide.

What is the SMILES notation for N-[4-(dimethylamino)phenyl]-4-[(2-fluorophenyl)methyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]-1-methylpiperidine-4-carboxamide?

The canonical SMILES for N-[4-(dimethylamino)phenyl]-4-[(2-fluorophenyl)methyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]-1-methylpiperidine-4-carboxamide is CN1CCC(C(=O)Nc2ccc(N(C)C)cc2)(N(Cc2ccccc2F)C(=O)CN2CC(c3ccccc3)NC2=S)CC1.

What is the InChIKey of N-[4-(dimethylamino)phenyl]-4-[(2-fluorophenyl)methyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]-1-methylpiperidine-4-carboxamide?

The InChIKey is HMZRSFZIQVDMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN6O2S/c1-37(2)27-15-13-26(14-16-27)35-31(42)33(17-19-38(3)20-18-33)40(21-25-11-7-8-12-28(25)34)30(41)23-39-22-29(36-32(39)43)24-9-5-4-6-10-24/h4-16,29H,17-23H2,1-3H3,(H,35,42)(H,36,43).

What are the key properties of N-[4-(dimethylamino)phenyl]-4-[(2-fluorophenyl)methyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]-1-methylpiperidine-4-carboxamide?

N-[4-(dimethylamino)phenyl]-4-[(2-fluorophenyl)methyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]-1-methylpiperidine-4-carboxamide has a molecular weight of 602.78 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(dimethylamino)phenyl]-4-[(2-fluorophenyl)methyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 4164903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).