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

C30H36F3N7O3S — CID 129016579

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

N-[4-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-[4-(3-oxopropyl)piperazin-1-yl]pyrazine-2-carboxamide (PubChem CID 129016579) has the molecular formula C30H36F3N7O3S and a molecular weight of 631.73 g/mol. Its IUPAC name is N-[4-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-[4-(3-oxopropyl)piperazin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-[4-(3-oxopropyl)piperazin-1-yl]pyrazine-2-carboxamide
• PubChem CID: 129016579
• Molecular Formula: C30H36F3N7O3S
• Molecular Weight: 631.73 g/mol
• Exact Mass: 631.26
• IUPAC Name: N-[4-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-[4-(3-oxopropyl)piperazin-1-yl]pyrazine-2-carboxamide
• SMILES: CCOc1ccc(-c2nc(NC(=O)c3cnc(N4CCN(CCC=O)CC4)cn3)sc2CN2CCCC2C)cc1C(F)(F)F
• InChI: InChI=1S/C30H36F3N7O3S/c1-3-43-24-8-7-21(16-22(24)30(31,32)33)27-25(19-40-10-4-6-20(40)2)44-29(36-27)37-28(42)23-17-35-26(18-34-23)39-13-11-38(12-14-39)9-5-15-41/h7-8,15-18,20H,3-6,9-14,19H2,1-2H3,(H,36,37,42)
• InChIKey: GVSGDMYWUAUUNE-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 103.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.73
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-[4-(3-oxopropyl)piperazin-1-yl]pyrazine-2-carboxamide (CID 129016579) is N-[4-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-[4-(3-oxopropyl)piperazin-1-yl]pyrazine-2-carboxamide.

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

The canonical SMILES for N-[4-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-[4-(3-oxopropyl)piperazin-1-yl]pyrazine-2-carboxamide is CCOc1ccc(-c2nc(NC(=O)c3cnc(N4CCN(CCC=O)CC4)cn3)sc2CN2CCCC2C)cc1C(F)(F)F.

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

The InChIKey is GVSGDMYWUAUUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N7O3S/c1-3-43-24-8-7-21(16-22(24)30(31,32)33)27-25(19-40-10-4-6-20(40)2)44-29(36-27)37-28(42)23-17-35-26(18-34-23)39-13-11-38(12-14-39)9-5-15-41/h7-8,15-18,20H,3-6,9-14,19H2,1-2H3,(H,36,37,42).

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

N-[4-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-[4-(3-oxopropyl)piperazin-1-yl]pyrazine-2-carboxamide has a molecular weight of 631.73 g/mol, XLogP of 4.97, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-[4-(3-oxopropyl)piperazin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 129016579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).