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

C29H30ClF3N6OS — CID 23145926

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

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 23145926) has the molecular formula C29H30ClF3N6OS and a molecular weight of 603.11 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride
• PubChem CID: 23145926
• Molecular Formula: C29H30ClF3N6OS
• Molecular Weight: 603.11 g/mol
• Exact Mass: 602.18
• IUPAC Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nc(-c2ccncc2)cs1.Cl
• InChI: InChI=1S/C29H29F3N6OS.ClH/c1-19-3-6-23(16-25(19)35-28-36-26(18-40-28)20-7-9-33-10-8-20)34-27(39)21-4-5-22(24(15-21)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);1H
• InChIKey: HHHNZIPZVCFSKF-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.11
LogP ≤ 5	6.70
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-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride?

The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride (CID 23145926) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride.

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

The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nc(-c2ccncc2)cs1.Cl.

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

The InChIKey is HHHNZIPZVCFSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6OS.ClH/c1-19-3-6-23(16-25(19)35-28-36-26(18-40-28)20-7-9-33-10-8-20)34-27(39)21-4-5-22(24(15-21)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);1H.

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

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 603.11 g/mol, XLogP of 6.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 23145926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).