2-[1-[(3-methoxy-2-oxopropyl)carbamothioyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide

C27H27F3N4O4S2 — CID 89090233

About 2-[1-[(3-methoxy-2-oxopropyl)carbamothioyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide

2-[1-[(3-methoxy-2-oxopropyl)carbamothioyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 89090233) has the molecular formula C27H27F3N4O4S2 and a molecular weight of 592.67 g/mol. Its IUPAC name is 2-[1-[(3-methoxy-2-oxopropyl)carbamothioyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[(3-methoxy-2-oxopropyl)carbamothioyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 89090233
• Molecular Formula: C27H27F3N4O4S2
• Molecular Weight: 592.67 g/mol
• Exact Mass: 592.14
• IUPAC Name: 2-[1-[(3-methoxy-2-oxopropyl)carbamothioyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
• SMILES: COCC(=O)CNC(=S)N1CCC(c2nc(C(=O)Nc3ccccc3-c3ccc(OC(F)(F)F)cc3)cs2)CC1
• InChI: InChI=1S/C27H27F3N4O4S2/c1-37-15-19(35)14-31-26(39)34-12-10-18(11-13-34)25-33-23(16-40-25)24(36)32-22-5-3-2-4-21(22)17-6-8-20(9-7-17)38-27(28,29)30/h2-9,16,18H,10-15H2,1H3,(H,31,39)(H,32,36)
• InChIKey: LFVYPCSOCIFWQN-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.67
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[1-[(3-methoxy-2-oxopropyl)carbamothioyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide (CID 89090233) is 2-[1-[(3-methoxy-2-oxopropyl)carbamothioyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide.

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

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

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

The InChIKey is LFVYPCSOCIFWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O4S2/c1-37-15-19(35)14-31-26(39)34-12-10-18(11-13-34)25-33-23(16-40-25)24(36)32-22-5-3-2-4-21(22)17-6-8-20(9-7-17)38-27(28,29)30/h2-9,16,18H,10-15H2,1H3,(H,31,39)(H,32,36).

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

2-[1-[(3-methoxy-2-oxopropyl)carbamothioyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 592.67 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(3-methoxy-2-oxopropyl)carbamothioyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 89090233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).