N-[(4-fluorophenyl)methyl]-N-[5-(3-imidazol-1-ylpropylcarbamoyl)-1,3-thiazol-2-yl]-2,2-dimethylmorpholine-4-carboxamide

C24H29FN6O3S — CID 72544455

About N-[(4-fluorophenyl)methyl]-N-[5-(3-imidazol-1-ylpropylcarbamoyl)-1,3-thiazol-2-yl]-2,2-dimethylmorpholine-4-carboxamide

N-[(4-fluorophenyl)methyl]-N-[5-(3-imidazol-1-ylpropylcarbamoyl)-1,3-thiazol-2-yl]-2,2-dimethylmorpholine-4-carboxamide (PubChem CID 72544455) has the molecular formula C24H29FN6O3S and a molecular weight of 500.60 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[5-(3-imidazol-1-ylpropylcarbamoyl)-1,3-thiazol-2-yl]-2,2-dimethylmorpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-N-[5-(3-imidazol-1-ylpropylcarbamoyl)-1,3-thiazol-2-yl]-2,2-dimethylmorpholine-4-carboxamide
• PubChem CID: 72544455
• Molecular Formula: C24H29FN6O3S
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.20
• IUPAC Name: N-[(4-fluorophenyl)methyl]-N-[5-(3-imidazol-1-ylpropylcarbamoyl)-1,3-thiazol-2-yl]-2,2-dimethylmorpholine-4-carboxamide
• SMILES: CC1(C)CN(C(=O)N(Cc2ccc(F)cc2)c2ncc(C(=O)NCCCn3ccnc3)s2)CCO1
• InChI: InChI=1S/C24H29FN6O3S/c1-24(2)16-30(12-13-34-24)23(33)31(15-18-4-6-19(25)7-5-18)22-28-14-20(35-22)21(32)27-8-3-10-29-11-9-26-17-29/h4-7,9,11,14,17H,3,8,10,12-13,15-16H2,1-2H3,(H,27,32)
• InChIKey: KGGKIDGVKSXHKD-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-[5-(3-imidazol-1-ylpropylcarbamoyl)-1,3-thiazol-2-yl]-2,2-dimethylmorpholine-4-carboxamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[5-(3-imidazol-1-ylpropylcarbamoyl)-1,3-thiazol-2-yl]-2,2-dimethylmorpholine-4-carboxamide (CID 72544455) is N-[(4-fluorophenyl)methyl]-N-[5-(3-imidazol-1-ylpropylcarbamoyl)-1,3-thiazol-2-yl]-2,2-dimethylmorpholine-4-carboxamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-[5-(3-imidazol-1-ylpropylcarbamoyl)-1,3-thiazol-2-yl]-2,2-dimethylmorpholine-4-carboxamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[5-(3-imidazol-1-ylpropylcarbamoyl)-1,3-thiazol-2-yl]-2,2-dimethylmorpholine-4-carboxamide is CC1(C)CN(C(=O)N(Cc2ccc(F)cc2)c2ncc(C(=O)NCCCn3ccnc3)s2)CCO1.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-[5-(3-imidazol-1-ylpropylcarbamoyl)-1,3-thiazol-2-yl]-2,2-dimethylmorpholine-4-carboxamide?

The InChIKey is KGGKIDGVKSXHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O3S/c1-24(2)16-30(12-13-34-24)23(33)31(15-18-4-6-19(25)7-5-18)22-28-14-20(35-22)21(32)27-8-3-10-29-11-9-26-17-29/h4-7,9,11,14,17H,3,8,10,12-13,15-16H2,1-2H3,(H,27,32).

What are the key properties of N-[(4-fluorophenyl)methyl]-N-[5-(3-imidazol-1-ylpropylcarbamoyl)-1,3-thiazol-2-yl]-2,2-dimethylmorpholine-4-carboxamide?

N-[(4-fluorophenyl)methyl]-N-[5-(3-imidazol-1-ylpropylcarbamoyl)-1,3-thiazol-2-yl]-2,2-dimethylmorpholine-4-carboxamide has a molecular weight of 500.60 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-N-[5-(3-imidazol-1-ylpropylcarbamoyl)-1,3-thiazol-2-yl]-2,2-dimethylmorpholine-4-carboxamide is sourced from PubChem (CID 72544455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).