N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide

C32H40N6O5S2 — CID 168950495

About N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide

N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide (PubChem CID 168950495) has the molecular formula C32H40N6O5S2 and a molecular weight of 652.84 g/mol. Its IUPAC name is N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
• PubChem CID: 168950495
• Molecular Formula: C32H40N6O5S2
• Molecular Weight: 652.84 g/mol
• Exact Mass: 652.25
• IUPAC Name: N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
• SMILES: COCCOc1ccc(-c2csc(NC(=O)CN3CCN(CCO)CC3)n2)cc1NS(=O)c1cccc2c(N(C)C)cccc12
• InChI: InChI=1S/C32H40N6O5S2/c1-36(2)28-8-4-7-25-24(28)6-5-9-30(25)45(41)35-26-20-23(10-11-29(26)43-19-18-42-3)27-22-44-32(33-27)34-31(40)21-38-14-12-37(13-15-38)16-17-39/h4-11,20,22,35,39H,12-19,21H2,1-3H3,(H,33,34,40)
• InChIKey: HQEKNCDFMJVNGB-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 119.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.84
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide?

The IUPAC name of N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide (CID 168950495) is N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide.

What is the SMILES notation for N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide?

The canonical SMILES for N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide is COCCOc1ccc(-c2csc(NC(=O)CN3CCN(CCO)CC3)n2)cc1NS(=O)c1cccc2c(N(C)C)cccc12.

What is the InChIKey of N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide?

The InChIKey is HQEKNCDFMJVNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O5S2/c1-36(2)28-8-4-7-25-24(28)6-5-9-30(25)45(41)35-26-20-23(10-11-29(26)43-19-18-42-3)27-22-44-32(33-27)34-31(40)21-38-14-12-37(13-15-38)16-17-39/h4-11,20,22,35,39H,12-19,21H2,1-3H3,(H,33,34,40).

What are the key properties of N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide?

N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide has a molecular weight of 652.84 g/mol, XLogP of 3.74, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]-4-(2-methoxyethoxy)phenyl]-1,3-thiazol-2-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 168950495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).