4-(4-methylpiperazin-1-yl)-N-[5-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide

C30H32F3N7O2S — CID 146256950

About 4-(4-methylpiperazin-1-yl)-N-[5-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide

4-(4-methylpiperazin-1-yl)-N-[5-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide (PubChem CID 146256950) has the molecular formula C30H32F3N7O2S and a molecular weight of 611.69 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-N-[5-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-(4-methylpiperazin-1-yl)-N-[5-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide
• PubChem CID: 146256950
• Molecular Formula: C30H32F3N7O2S
• Molecular Weight: 611.69 g/mol
• Exact Mass: 611.23
• IUPAC Name: 4-(4-methylpiperazin-1-yl)-N-[5-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide
• SMILES: Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1C#Cc1cnc(NC(=O)N2CCC(N3CCN(C)CC3)CC2)s1
• InChI: InChI=1S/C30H32F3N7O2S/c1-20-3-4-22(27(41)36-26-18-23(7-10-34-26)30(31,32)33)17-21(20)5-6-25-19-35-28(43-25)37-29(42)40-11-8-24(9-12-40)39-15-13-38(2)14-16-39/h3-4,7,10,17-19,24H,8-9,11-16H2,1-2H3,(H,34,36,41)(H,35,37,42)
• InChIKey: QDGCRNXJSXMSQQ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 93.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.69
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[5-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide?

The IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[5-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide (CID 146256950) is 4-(4-methylpiperazin-1-yl)-N-[5-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide.

What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-N-[5-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide?

The canonical SMILES for 4-(4-methylpiperazin-1-yl)-N-[5-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1C#Cc1cnc(NC(=O)N2CCC(N3CCN(C)CC3)CC2)s1.

What is the InChIKey of 4-(4-methylpiperazin-1-yl)-N-[5-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide?

The InChIKey is QDGCRNXJSXMSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N7O2S/c1-20-3-4-22(27(41)36-26-18-23(7-10-34-26)30(31,32)33)17-21(20)5-6-25-19-35-28(43-25)37-29(42)40-11-8-24(9-12-40)39-15-13-38(2)14-16-39/h3-4,7,10,17-19,24H,8-9,11-16H2,1-2H3,(H,34,36,41)(H,35,37,42).

What are the key properties of 4-(4-methylpiperazin-1-yl)-N-[5-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide?

4-(4-methylpiperazin-1-yl)-N-[5-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide has a molecular weight of 611.69 g/mol, XLogP of 4.76, 4 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)-N-[5-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 146256950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).