2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide

C27H27F3N4O4S — CID 59208769

About 2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide

2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 59208769) has the molecular formula C27H27F3N4O4S and a molecular weight of 560.60 g/mol. Its IUPAC name is 2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 59208769
• Molecular Formula: C27H27F3N4O4S
• Molecular Weight: 560.60 g/mol
• Exact Mass: 560.17
• IUPAC Name: 2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
• SMILES: CNC(=O)CCC(=O)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(OC(F)(F)F)cc3)cs2)CC1
• InChI: InChI=1S/C27H27F3N4O4S/c1-31-23(35)10-11-24(36)34-14-12-18(13-15-34)26-33-22(16-39-26)25(37)32-21-5-3-2-4-20(21)17-6-8-19(9-7-17)38-27(28,29)30/h2-9,16,18H,10-15H2,1H3,(H,31,35)(H,32,37)
• InChIKey: AMDUSSVDQBQKNG-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.60
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide (CID 59208769) is 2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide is CNC(=O)CCC(=O)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(OC(F)(F)F)cc3)cs2)CC1.

What is the InChIKey of 2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide?

The InChIKey is AMDUSSVDQBQKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O4S/c1-31-23(35)10-11-24(36)34-14-12-18(13-15-34)26-33-22(16-39-26)25(37)32-21-5-3-2-4-20(21)17-6-8-19(9-7-17)38-27(28,29)30/h2-9,16,18H,10-15H2,1H3,(H,31,35)(H,32,37).

What are the key properties of 2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide?

2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 560.60 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59208769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).