N-(2,6-dimethylphenyl)-2-[(3S)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3-methylpiperazin-1-yl]acetamide

C26H34N4O3S — CID 20754885

About N-(2,6-dimethylphenyl)-2-[(3S)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3-methylpiperazin-1-yl]acetamide

N-(2,6-dimethylphenyl)-2-[(3S)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3-methylpiperazin-1-yl]acetamide (PubChem CID 20754885) has the molecular formula C26H34N4O3S and a molecular weight of 482.65 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[(3S)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3-methylpiperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-2-[(3S)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3-methylpiperazin-1-yl]acetamide
• PubChem CID: 20754885
• Molecular Formula: C26H34N4O3S
• Molecular Weight: 482.65 g/mol
• Exact Mass: 482.24
• IUPAC Name: N-(2,6-dimethylphenyl)-2-[(3S)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3-methylpiperazin-1-yl]acetamide
• SMILES: Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4c(C)cccc4C)C[C@@H]3C)ccc2s1
• InChI: InChI=1S/C26H34N4O3S/c1-17-6-5-7-18(2)26(17)28-25(32)15-29-10-11-30(19(3)13-29)14-21(31)16-33-22-8-9-24-23(12-22)27-20(4)34-24/h5-9,12,19,21,31H,10-11,13-16H2,1-4H3,(H,28,32)/t19-,21+/m0/s1
• InChIKey: ZCBIVSSLVLQVAM-PZJWPPBQSA-N
• XLogP: 3.61
• TPSA: 77.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.65
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[(3S)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3-methylpiperazin-1-yl]acetamide?

The IUPAC name of N-(2,6-dimethylphenyl)-2-[(3S)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3-methylpiperazin-1-yl]acetamide (CID 20754885) is N-(2,6-dimethylphenyl)-2-[(3S)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3-methylpiperazin-1-yl]acetamide.

What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[(3S)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3-methylpiperazin-1-yl]acetamide?

The canonical SMILES for N-(2,6-dimethylphenyl)-2-[(3S)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3-methylpiperazin-1-yl]acetamide is Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4c(C)cccc4C)C[C@@H]3C)ccc2s1.

What is the InChIKey of N-(2,6-dimethylphenyl)-2-[(3S)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3-methylpiperazin-1-yl]acetamide?

The InChIKey is ZCBIVSSLVLQVAM-PZJWPPBQSA-N. The full InChI is InChI=1S/C26H34N4O3S/c1-17-6-5-7-18(2)26(17)28-25(32)15-29-10-11-30(19(3)13-29)14-21(31)16-33-22-8-9-24-23(12-22)27-20(4)34-24/h5-9,12,19,21,31H,10-11,13-16H2,1-4H3,(H,28,32)/t19-,21+/m0/s1.

What are the key properties of N-(2,6-dimethylphenyl)-2-[(3S)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3-methylpiperazin-1-yl]acetamide?

N-(2,6-dimethylphenyl)-2-[(3S)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3-methylpiperazin-1-yl]acetamide has a molecular weight of 482.65 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-2-[(3S)-4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3-methylpiperazin-1-yl]acetamide is sourced from PubChem (CID 20754885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).