N-[2-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]ethyl]-6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide

C27H28FN5O3S — CID 121031541

About N-[2-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]ethyl]-6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide

N-[2-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]ethyl]-6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide (PubChem CID 121031541) has the molecular formula C27H28FN5O3S and a molecular weight of 521.62 g/mol. Its IUPAC name is N-[2-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]ethyl]-6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]ethyl]-6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide
• PubChem CID: 121031541
• Molecular Formula: C27H28FN5O3S
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.19
• IUPAC Name: N-[2-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]ethyl]-6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide
• SMILES: Cc1c(C(=O)NCCNC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)sc2nc(-c3ccc(F)cc3)cn12
• InChI: InChI=1S/C27H28FN5O3S/c1-16-22(37-26-32-21(15-33(16)26)17-5-9-19(28)10-6-17)24(35)30-14-13-29-23(34)18-7-11-20(12-8-18)31-25(36)27(2,3)4/h5-12,15H,13-14H2,1-4H3,(H,29,34)(H,30,35)(H,31,36)
• InChIKey: YNZLUSNTJFKDBL-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 104.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]ethyl]-6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide?

The IUPAC name of N-[2-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]ethyl]-6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide (CID 121031541) is N-[2-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]ethyl]-6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide.

What is the SMILES notation for N-[2-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]ethyl]-6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide?

The canonical SMILES for N-[2-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]ethyl]-6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide is Cc1c(C(=O)NCCNC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)sc2nc(-c3ccc(F)cc3)cn12.

What is the InChIKey of N-[2-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]ethyl]-6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide?

The InChIKey is YNZLUSNTJFKDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3S/c1-16-22(37-26-32-21(15-33(16)26)17-5-9-19(28)10-6-17)24(35)30-14-13-29-23(34)18-7-11-20(12-8-18)31-25(36)27(2,3)4/h5-12,15H,13-14H2,1-4H3,(H,29,34)(H,30,35)(H,31,36).

What are the key properties of N-[2-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]ethyl]-6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide?

N-[2-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]ethyl]-6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide has a molecular weight of 521.62 g/mol, XLogP of 4.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]ethyl]-6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxamide is sourced from PubChem (CID 121031541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).