2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide

C26H38FN7OS — CID 95057030

About 2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide

2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide (PubChem CID 95057030) has the molecular formula C26H38FN7OS and a molecular weight of 515.70 g/mol. Its IUPAC name is 2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide
• PubChem CID: 95057030
• Molecular Formula: C26H38FN7OS
• Molecular Weight: 515.70 g/mol
• Exact Mass: 515.28
• IUPAC Name: 2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide
• SMILES: C[C@H]1CCCCN1CCCNC(=O)CN(C)c1nn2c(NC(C)(C)C)c(-c3ccc(F)cc3)nc2s1
• InChI: InChI=1S/C26H38FN7OS/c1-18-9-6-7-15-33(18)16-8-14-28-21(35)17-32(5)25-31-34-23(30-26(2,3)4)22(29-24(34)36-25)19-10-12-20(27)13-11-19/h10-13,18,30H,6-9,14-17H2,1-5H3,(H,28,35)/t18-/m0/s1
• InChIKey: GJDYRJRMQXQTHC-SFHVURJKSA-N
• XLogP: 4.62
• TPSA: 77.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.70
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide?

The IUPAC name of 2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide (CID 95057030) is 2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide.

What is the SMILES notation for 2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide?

The canonical SMILES for 2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide is C[C@H]1CCCCN1CCCNC(=O)CN(C)c1nn2c(NC(C)(C)C)c(-c3ccc(F)cc3)nc2s1.

What is the InChIKey of 2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide?

The InChIKey is GJDYRJRMQXQTHC-SFHVURJKSA-N. The full InChI is InChI=1S/C26H38FN7OS/c1-18-9-6-7-15-33(18)16-8-14-28-21(35)17-32(5)25-31-34-23(30-26(2,3)4)22(29-24(34)36-25)19-10-12-20(27)13-11-19/h10-13,18,30H,6-9,14-17H2,1-5H3,(H,28,35)/t18-/m0/s1.

What are the key properties of 2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide?

2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide has a molecular weight of 515.70 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide is sourced from PubChem (CID 95057030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).