2-[methyl(methylsulfinyl)amino]-N-[4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]benzamide

C23H24F3N5O2S3 — CID 176993511

About 2-[methyl(methylsulfinyl)amino]-N-[4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]benzamide

2-[methyl(methylsulfinyl)amino]-N-[4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]benzamide (PubChem CID 176993511) has the molecular formula C23H24F3N5O2S3 and a molecular weight of 555.67 g/mol. Its IUPAC name is 2-[methyl(methylsulfinyl)amino]-N-[4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 2-[methyl(methylsulfinyl)amino]-N-[4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]benzamide
• PubChem CID: 176993511
• Molecular Formula: C23H24F3N5O2S3
• Molecular Weight: 555.67 g/mol
• Exact Mass: 555.10
• IUPAC Name: 2-[methyl(methylsulfinyl)amino]-N-[4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]benzamide
• SMILES: CN(c1ccccc1C(=O)Nc1ccc(SN2CCN(c3nc(C(F)(F)F)cs3)CC2)cc1)S(C)=O
• InChI: InChI=1S/C23H24F3N5O2S3/c1-29(36(2)33)19-6-4-3-5-18(19)21(32)27-16-7-9-17(10-8-16)35-31-13-11-30(12-14-31)22-28-20(15-34-22)23(24,25)26/h3-10,15H,11-14H2,1-2H3,(H,27,32)
• InChIKey: UYBNNUBNCNNKIB-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 68.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.67
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(methylsulfinyl)amino]-N-[4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]benzamide?

The IUPAC name of 2-[methyl(methylsulfinyl)amino]-N-[4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]benzamide (CID 176993511) is 2-[methyl(methylsulfinyl)amino]-N-[4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]benzamide.

What is the SMILES notation for 2-[methyl(methylsulfinyl)amino]-N-[4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]benzamide?

The canonical SMILES for 2-[methyl(methylsulfinyl)amino]-N-[4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]benzamide is CN(c1ccccc1C(=O)Nc1ccc(SN2CCN(c3nc(C(F)(F)F)cs3)CC2)cc1)S(C)=O.

What is the InChIKey of 2-[methyl(methylsulfinyl)amino]-N-[4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]benzamide?

The InChIKey is UYBNNUBNCNNKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O2S3/c1-29(36(2)33)19-6-4-3-5-18(19)21(32)27-16-7-9-17(10-8-16)35-31-13-11-30(12-14-31)22-28-20(15-34-22)23(24,25)26/h3-10,15H,11-14H2,1-2H3,(H,27,32).

What are the key properties of 2-[methyl(methylsulfinyl)amino]-N-[4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]benzamide?

2-[methyl(methylsulfinyl)amino]-N-[4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]benzamide has a molecular weight of 555.67 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[methyl(methylsulfinyl)amino]-N-[4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 176993511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).