3-[(4S,5S)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide

C33H32N6OS — CID 100730745

About 3-[(4S,5S)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide

3-[(4S,5S)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide (PubChem CID 100730745) has the molecular formula C33H32N6OS and a molecular weight of 560.73 g/mol. Its IUPAC name is 3-[(4S,5S)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide.

Molecular Properties

• Compound Name: 3-[(4S,5S)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
• PubChem CID: 100730745
• Molecular Formula: C33H32N6OS
• Molecular Weight: 560.73 g/mol
• Exact Mass: 560.24
• IUPAC Name: 3-[(4S,5S)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
• SMILES: CN(C)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc3ccccc23)cc1
• InChI: InChI=1S/C33H32N6OS/c1-37(2)24-15-17-25(18-16-24)38-21-8-14-29(38)32-31(28-12-5-6-20-34-28)36-33(41)39(32)22-19-30(40)35-27-13-7-10-23-9-3-4-11-26(23)27/h3-18,20-21,31-32H,19,22H2,1-2H3,(H,35,40)(H,36,41)/t31-,32-/m1/s1
• InChIKey: PFOYYTZUDGIJIH-ROJLCIKYSA-N
• XLogP: 6.09
• TPSA: 65.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.73
LogP ≤ 5	6.09
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 3-[(4S,5S)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?

The IUPAC name of 3-[(4S,5S)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide (CID 100730745) is 3-[(4S,5S)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide.

What is the SMILES notation for 3-[(4S,5S)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?

The canonical SMILES for 3-[(4S,5S)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide is CN(C)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc3ccccc23)cc1.

What is the InChIKey of 3-[(4S,5S)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?

The InChIKey is PFOYYTZUDGIJIH-ROJLCIKYSA-N. The full InChI is InChI=1S/C33H32N6OS/c1-37(2)24-15-17-25(18-16-24)38-21-8-14-29(38)32-31(28-12-5-6-20-34-28)36-33(41)39(32)22-19-30(40)35-27-13-7-10-23-9-3-4-11-26(23)27/h3-18,20-21,31-32H,19,22H2,1-2H3,(H,35,40)(H,36,41)/t31-,32-/m1/s1.

What are the key properties of 3-[(4S,5S)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?

3-[(4S,5S)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide has a molecular weight of 560.73 g/mol, XLogP of 6.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,5S)-5-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide is sourced from PubChem (CID 100730745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).