N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-2-(2-morpholin-4-ylethylamino)-1,3-thiazole-5-carboxamide

C31H38F3N7O3S — CID 11512999

About N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-2-(2-morpholin-4-ylethylamino)-1,3-thiazole-5-carboxamide

N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-2-(2-morpholin-4-ylethylamino)-1,3-thiazole-5-carboxamide (PubChem CID 11512999) has the molecular formula C31H38F3N7O3S and a molecular weight of 645.75 g/mol. Its IUPAC name is N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-2-(2-morpholin-4-ylethylamino)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-2-(2-morpholin-4-ylethylamino)-1,3-thiazole-5-carboxamide
• PubChem CID: 11512999
• Molecular Formula: C31H38F3N7O3S
• Molecular Weight: 645.75 g/mol
• Exact Mass: 645.27
• IUPAC Name: N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-2-(2-morpholin-4-ylethylamino)-1,3-thiazole-5-carboxamide
• SMILES: CCN1CCN(c2cc(C(=O)Nc3ccc(C)c(NC(=O)c4cnc(NCCN5CCOCC5)s4)c3)cc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C31H38F3N7O3S/c1-3-39-8-10-41(11-9-39)25-17-22(16-23(18-25)31(32,33)34)28(42)37-24-5-4-21(2)26(19-24)38-29(43)27-20-36-30(45-27)35-6-7-40-12-14-44-15-13-40/h4-5,16-20H,3,6-15H2,1-2H3,(H,35,36)(H,37,42)(H,38,43)
• InChIKey: BHURGVNJUHDNFD-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 102.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.75
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-2-(2-morpholin-4-ylethylamino)-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-2-(2-morpholin-4-ylethylamino)-1,3-thiazole-5-carboxamide (CID 11512999) is N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-2-(2-morpholin-4-ylethylamino)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-2-(2-morpholin-4-ylethylamino)-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-2-(2-morpholin-4-ylethylamino)-1,3-thiazole-5-carboxamide is CCN1CCN(c2cc(C(=O)Nc3ccc(C)c(NC(=O)c4cnc(NCCN5CCOCC5)s4)c3)cc(C(F)(F)F)c2)CC1.

What is the InChIKey of N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-2-(2-morpholin-4-ylethylamino)-1,3-thiazole-5-carboxamide?

The InChIKey is BHURGVNJUHDNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N7O3S/c1-3-39-8-10-41(11-9-39)25-17-22(16-23(18-25)31(32,33)34)28(42)37-24-5-4-21(2)26(19-24)38-29(43)27-20-36-30(45-27)35-6-7-40-12-14-44-15-13-40/h4-5,16-20H,3,6-15H2,1-2H3,(H,35,36)(H,37,42)(H,38,43).

What are the key properties of N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-2-(2-morpholin-4-ylethylamino)-1,3-thiazole-5-carboxamide?

N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-2-(2-morpholin-4-ylethylamino)-1,3-thiazole-5-carboxamide has a molecular weight of 645.75 g/mol, XLogP of 4.86, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-2-(2-morpholin-4-ylethylamino)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 11512999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).