N-[[4-[3-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide

C29H43N5O4S — CID 143632202

About N-[[4-[3-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide

N-[[4-[3-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide (PubChem CID 143632202) has the molecular formula C29H43N5O4S and a molecular weight of 557.76 g/mol. Its IUPAC name is N-[[4-[3-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[[4-[3-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide
• PubChem CID: 143632202
• Molecular Formula: C29H43N5O4S
• Molecular Weight: 557.76 g/mol
• Exact Mass: 557.30
• IUPAC Name: N-[[4-[3-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide
• SMILES: COc1cc(C)c(S(=O)N(C)CC(=O)NCC(=O)N(C)Cc2ccc(N3CCCC(N(C)C)C3)cc2)c(C)c1
• InChI: InChI=1S/C29H43N5O4S/c1-21-15-26(38-7)16-22(2)29(21)39(37)33(6)20-27(35)30-17-28(36)32(5)18-23-10-12-24(13-11-23)34-14-8-9-25(19-34)31(3)4/h10-13,15-16,25H,8-9,14,17-20H2,1-7H3,(H,30,35)
• InChIKey: AMTVZUQBDQEXOS-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 85.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.76
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide?

The IUPAC name of N-[[4-[3-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide (CID 143632202) is N-[[4-[3-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide.

What is the SMILES notation for N-[[4-[3-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide?

The canonical SMILES for N-[[4-[3-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide is COc1cc(C)c(S(=O)N(C)CC(=O)NCC(=O)N(C)Cc2ccc(N3CCCC(N(C)C)C3)cc2)c(C)c1.

What is the InChIKey of N-[[4-[3-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide?

The InChIKey is AMTVZUQBDQEXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N5O4S/c1-21-15-26(38-7)16-22(2)29(21)39(37)33(6)20-27(35)30-17-28(36)32(5)18-23-10-12-24(13-11-23)34-14-8-9-25(19-34)31(3)4/h10-13,15-16,25H,8-9,14,17-20H2,1-7H3,(H,30,35).

What are the key properties of N-[[4-[3-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide?

N-[[4-[3-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide has a molecular weight of 557.76 g/mol, XLogP of 2.57, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-(dimethylamino)piperidin-1-yl]phenyl]methyl]-2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetyl]amino]-N-methylacetamide is sourced from PubChem (CID 143632202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).