N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide

C24H28N4OS2 — CID 134016385

About N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide

N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide (PubChem CID 134016385) has the molecular formula C24H28N4OS2 and a molecular weight of 452.65 g/mol. Its IUPAC name is N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide.

Molecular Properties

• Compound Name: N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
• PubChem CID: 134016385
• Molecular Formula: C24H28N4OS2
• Molecular Weight: 452.65 g/mol
• Exact Mass: 452.17
• IUPAC Name: N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
• SMILES: Cc1csc(SCc2ccc(C(=O)Nc3ccc(N4CCN(C)CC4)c(C)c3)cc2)n1
• InChI: InChI=1S/C24H28N4OS2/c1-17-14-21(8-9-22(17)28-12-10-27(3)11-13-28)26-23(29)20-6-4-19(5-7-20)16-31-24-25-18(2)15-30-24/h4-9,14-15H,10-13,16H2,1-3H3,(H,26,29)
• InChIKey: XPVZKFKJVFAFAK-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 48.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.65
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide?

The IUPAC name of N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide (CID 134016385) is N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide.

What is the SMILES notation for N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide?

The canonical SMILES for N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide is Cc1csc(SCc2ccc(C(=O)Nc3ccc(N4CCN(C)CC4)c(C)c3)cc2)n1.

What is the InChIKey of N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide?

The InChIKey is XPVZKFKJVFAFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4OS2/c1-17-14-21(8-9-22(17)28-12-10-27(3)11-13-28)26-23(29)20-6-4-19(5-7-20)16-31-24-25-18(2)15-30-24/h4-9,14-15H,10-13,16H2,1-3H3,(H,26,29).

What are the key properties of N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide?

N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide has a molecular weight of 452.65 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 134016385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).