N-naphthalen-1-yl-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide

C34H35N5OS — CID 100727230

About N-naphthalen-1-yl-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide

N-naphthalen-1-yl-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide (PubChem CID 100727230) has the molecular formula C34H35N5OS and a molecular weight of 561.76 g/mol. Its IUPAC name is N-naphthalen-1-yl-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-naphthalen-1-yl-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide
• PubChem CID: 100727230
• Molecular Formula: C34H35N5OS
• Molecular Weight: 561.76 g/mol
• Exact Mass: 561.26
• IUPAC Name: N-naphthalen-1-yl-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide
• SMILES: CC1=CC(C)(C)N(C)c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCC(=O)Nc3cccc4ccccc34)cc21
• InChI: InChI=1S/C34H35N5OS/c1-22-21-34(2,3)38(4)29-16-15-24(20-26(22)29)32-31(28-13-7-8-18-35-28)37-33(41)39(32)19-17-30(40)36-27-14-9-11-23-10-5-6-12-25(23)27/h5-16,18,20-21,31-32H,17,19H2,1-4H3,(H,36,40)(H,37,41)/t31-,32-/m1/s1
• InChIKey: WUVZPDLPPWSFFP-ROJLCIKYSA-N
• XLogP: 6.87
• TPSA: 60.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.76
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide?

The IUPAC name of N-naphthalen-1-yl-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide (CID 100727230) is N-naphthalen-1-yl-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide.

What is the SMILES notation for N-naphthalen-1-yl-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide?

The canonical SMILES for N-naphthalen-1-yl-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide is CC1=CC(C)(C)N(C)c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCC(=O)Nc3cccc4ccccc34)cc21.

What is the InChIKey of N-naphthalen-1-yl-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide?

The InChIKey is WUVZPDLPPWSFFP-ROJLCIKYSA-N. The full InChI is InChI=1S/C34H35N5OS/c1-22-21-34(2,3)38(4)29-16-15-24(20-26(22)29)32-31(28-13-7-8-18-35-28)37-33(41)39(32)19-17-30(40)36-27-14-9-11-23-10-5-6-12-25(23)27/h5-16,18,20-21,31-32H,17,19H2,1-4H3,(H,36,40)(H,37,41)/t31-,32-/m1/s1.

What are the key properties of N-naphthalen-1-yl-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide?

N-naphthalen-1-yl-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide has a molecular weight of 561.76 g/mol, XLogP of 6.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-naphthalen-1-yl-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide is sourced from PubChem (CID 100727230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).