N-[5-[(2-methylpiperidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-[4-(3-oxopropyl)piperazin-1-yl]pyrazine-2-carboxamide

C30H36F3N7O2S — CID 138638850

About N-[5-[(2-methylpiperidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-[4-(3-oxopropyl)piperazin-1-yl]pyrazine-2-carboxamide

N-[5-[(2-methylpiperidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-[4-(3-oxopropyl)piperazin-1-yl]pyrazine-2-carboxamide (PubChem CID 138638850) has the molecular formula C30H36F3N7O2S and a molecular weight of 615.73 g/mol. Its IUPAC name is N-[5-[(2-methylpiperidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-[4-(3-oxopropyl)piperazin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(2-methylpiperidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-[4-(3-oxopropyl)piperazin-1-yl]pyrazine-2-carboxamide
• PubChem CID: 138638850
• Molecular Formula: C30H36F3N7O2S
• Molecular Weight: 615.73 g/mol
• Exact Mass: 615.26
• IUPAC Name: N-[5-[(2-methylpiperidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-[4-(3-oxopropyl)piperazin-1-yl]pyrazine-2-carboxamide
• SMILES: Cc1cc(-c2nc(NC(=O)c3cnc(N4CCN(CCC=O)CC4)cn3)sc2CN2CCCCC2C)cc(C(F)(F)F)c1
• InChI: InChI=1S/C30H36F3N7O2S/c1-20-14-22(16-23(15-20)30(31,32)33)27-25(19-40-8-4-3-6-21(40)2)43-29(36-27)37-28(42)24-17-35-26(18-34-24)39-11-9-38(10-12-39)7-5-13-41/h13-18,21H,3-12,19H2,1-2H3,(H,36,37,42)
• InChIKey: LRSAENONSGLUCO-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 94.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.73
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-methylpiperidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-[4-(3-oxopropyl)piperazin-1-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[5-[(2-methylpiperidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-[4-(3-oxopropyl)piperazin-1-yl]pyrazine-2-carboxamide (CID 138638850) is N-[5-[(2-methylpiperidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-[4-(3-oxopropyl)piperazin-1-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[5-[(2-methylpiperidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-[4-(3-oxopropyl)piperazin-1-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[5-[(2-methylpiperidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-[4-(3-oxopropyl)piperazin-1-yl]pyrazine-2-carboxamide is Cc1cc(-c2nc(NC(=O)c3cnc(N4CCN(CCC=O)CC4)cn3)sc2CN2CCCCC2C)cc(C(F)(F)F)c1.

What is the InChIKey of N-[5-[(2-methylpiperidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-[4-(3-oxopropyl)piperazin-1-yl]pyrazine-2-carboxamide?

The InChIKey is LRSAENONSGLUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N7O2S/c1-20-14-22(16-23(15-20)30(31,32)33)27-25(19-40-8-4-3-6-21(40)2)43-29(36-27)37-28(42)24-17-35-26(18-34-24)39-11-9-38(10-12-39)7-5-13-41/h13-18,21H,3-12,19H2,1-2H3,(H,36,37,42).

What are the key properties of N-[5-[(2-methylpiperidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-[4-(3-oxopropyl)piperazin-1-yl]pyrazine-2-carboxamide?

N-[5-[(2-methylpiperidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-[4-(3-oxopropyl)piperazin-1-yl]pyrazine-2-carboxamide has a molecular weight of 615.73 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2-methylpiperidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-[4-(3-oxopropyl)piperazin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 138638850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).