N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(2-methylphenyl)methanethioamide

C23H28N4O2S2 — CID 87823742

About N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(2-methylphenyl)methanethioamide

N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(2-methylphenyl)methanethioamide (PubChem CID 87823742) has the molecular formula C23H28N4O2S2 and a molecular weight of 456.64 g/mol. Its IUPAC name is N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(2-methylphenyl)methanethioamide.

Molecular Properties

• Compound Name: N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(2-methylphenyl)methanethioamide
• PubChem CID: 87823742
• Molecular Formula: C23H28N4O2S2
• Molecular Weight: 456.64 g/mol
• Exact Mass: 456.17
• IUPAC Name: N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(2-methylphenyl)methanethioamide
• SMILES: Cc1nc2cc(OC[C@H](O)CN3CCN(N(C=S)c4ccccc4C)CC3)ccc2s1
• InChI: InChI=1S/C23H28N4O2S2/c1-17-5-3-4-6-22(17)27(16-30)26-11-9-25(10-12-26)14-19(28)15-29-20-7-8-23-21(13-20)24-18(2)31-23/h3-8,13,16,19,28H,9-12,14-15H2,1-2H3/t19-/m1/s1
• InChIKey: BYWHHNZNXPZYMB-LJQANCHMSA-N
• XLogP: 3.65
• TPSA: 52.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.64
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(2-methylphenyl)methanethioamide?

The IUPAC name of N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(2-methylphenyl)methanethioamide (CID 87823742) is N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(2-methylphenyl)methanethioamide.

What is the SMILES notation for N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(2-methylphenyl)methanethioamide?

The canonical SMILES for N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(2-methylphenyl)methanethioamide is Cc1nc2cc(OC[C@H](O)CN3CCN(N(C=S)c4ccccc4C)CC3)ccc2s1.

What is the InChIKey of N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(2-methylphenyl)methanethioamide?

The InChIKey is BYWHHNZNXPZYMB-LJQANCHMSA-N. The full InChI is InChI=1S/C23H28N4O2S2/c1-17-5-3-4-6-22(17)27(16-30)26-11-9-25(10-12-26)14-19(28)15-29-20-7-8-23-21(13-20)24-18(2)31-23/h3-8,13,16,19,28H,9-12,14-15H2,1-2H3/t19-/m1/s1.

What are the key properties of N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(2-methylphenyl)methanethioamide?

N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(2-methylphenyl)methanethioamide has a molecular weight of 456.64 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]-N-(2-methylphenyl)methanethioamide is sourced from PubChem (CID 87823742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).