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

C29H29F3N6OS — CID 11157331

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

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzamide (PubChem CID 11157331) has the molecular formula C29H29F3N6OS and a molecular weight of 566.65 g/mol. Its IUPAC name is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzamide
• PubChem CID: 11157331
• Molecular Formula: C29H29F3N6OS
• Molecular Weight: 566.65 g/mol
• Exact Mass: 566.21
• IUPAC Name: 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nc(-c2ccncc2)cs1
• InChI: InChI=1S/C29H29F3N6OS/c1-19-3-4-21(15-25(19)35-28-36-26(18-40-28)20-7-9-33-10-8-20)27(39)34-23-6-5-22(24(16-23)29(30,31)32)17-38-13-11-37(2)12-14-38/h3-10,15-16,18H,11-14,17H2,1-2H3,(H,34,39)(H,35,36)
• InChIKey: YQWQMNJFRRZIMK-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.65
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiazole_amine_M(1)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzamide (CID 11157331) is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzamide.

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

The canonical SMILES for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nc(-c2ccncc2)cs1.

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

The InChIKey is YQWQMNJFRRZIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6OS/c1-19-3-4-21(15-25(19)35-28-36-26(18-40-28)20-7-9-33-10-8-20)27(39)34-23-6-5-22(24(16-23)29(30,31)32)17-38-13-11-37(2)12-14-38/h3-10,15-16,18H,11-14,17H2,1-2H3,(H,34,39)(H,35,36).

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

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzamide has a molecular weight of 566.65 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzamide is sourced from PubChem (CID 11157331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).