2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[(1R)-3-(4-methylpiperazin-1-yl)cyclopentyl]acetamide

C25H42N4O4S — CID 143761818

About 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[(1R)-3-(4-methylpiperazin-1-yl)cyclopentyl]acetamide

2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[(1R)-3-(4-methylpiperazin-1-yl)cyclopentyl]acetamide (PubChem CID 143761818) has the molecular formula C25H42N4O4S and a molecular weight of 494.70 g/mol. Its IUPAC name is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[(1R)-3-(4-methylpiperazin-1-yl)cyclopentyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[(1R)-3-(4-methylpiperazin-1-yl)cyclopentyl]acetamide
• PubChem CID: 143761818
• Molecular Formula: C25H42N4O4S
• Molecular Weight: 494.70 g/mol
• Exact Mass: 494.29
• IUPAC Name: 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[(1R)-3-(4-methylpiperazin-1-yl)cyclopentyl]acetamide
• SMILES: COc1cc(C)c(S(=O)N(C)CCOCC(=O)N(C)[C@@H]2CCC(N3CCN(C)CC3)C2)c(C)c1
• InChI: InChI=1S/C25H42N4O4S/c1-19-15-23(32-6)16-20(2)25(19)34(31)27(4)13-14-33-18-24(30)28(5)21-7-8-22(17-21)29-11-9-26(3)10-12-29/h15-16,21-22H,7-14,17-18H2,1-6H3/t21-,22?,34?/m1/s1
• InChIKey: YMVKRRGYUCZHNW-SELMQKCGSA-N
• XLogP: 1.91
• TPSA: 65.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.70
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[(1R)-3-(4-methylpiperazin-1-yl)cyclopentyl]acetamide?

The IUPAC name of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[(1R)-3-(4-methylpiperazin-1-yl)cyclopentyl]acetamide (CID 143761818) is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[(1R)-3-(4-methylpiperazin-1-yl)cyclopentyl]acetamide.

What is the SMILES notation for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[(1R)-3-(4-methylpiperazin-1-yl)cyclopentyl]acetamide?

The canonical SMILES for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[(1R)-3-(4-methylpiperazin-1-yl)cyclopentyl]acetamide is COc1cc(C)c(S(=O)N(C)CCOCC(=O)N(C)[C@@H]2CCC(N3CCN(C)CC3)C2)c(C)c1.

What is the InChIKey of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[(1R)-3-(4-methylpiperazin-1-yl)cyclopentyl]acetamide?

The InChIKey is YMVKRRGYUCZHNW-SELMQKCGSA-N. The full InChI is InChI=1S/C25H42N4O4S/c1-19-15-23(32-6)16-20(2)25(19)34(31)27(4)13-14-33-18-24(30)28(5)21-7-8-22(17-21)29-11-9-26(3)10-12-29/h15-16,21-22H,7-14,17-18H2,1-6H3/t21-,22?,34?/m1/s1.

What are the key properties of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[(1R)-3-(4-methylpiperazin-1-yl)cyclopentyl]acetamide?

2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[(1R)-3-(4-methylpiperazin-1-yl)cyclopentyl]acetamide has a molecular weight of 494.70 g/mol, XLogP of 1.91, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[(1R)-3-(4-methylpiperazin-1-yl)cyclopentyl]acetamide is sourced from PubChem (CID 143761818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).