1-[(3S)-3-[5-(2-ethylanilino)imidazo[5,1-b][1,3]thiazol-7-yl]piperidin-1-yl]propan-1-one

C21H26N4OS — CID 92589209

About 1-[(3S)-3-[5-(2-ethylanilino)imidazo[5,1-b][1,3]thiazol-7-yl]piperidin-1-yl]propan-1-one

1-[(3S)-3-[5-(2-ethylanilino)imidazo[5,1-b][1,3]thiazol-7-yl]piperidin-1-yl]propan-1-one (PubChem CID 92589209) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 1-[(3S)-3-[5-(2-ethylanilino)imidazo[5,1-b][1,3]thiazol-7-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[5-(2-ethylanilino)imidazo[5,1-b][1,3]thiazol-7-yl]piperidin-1-yl]propan-1-one
• PubChem CID: 92589209
• Molecular Formula: C21H26N4OS
• Molecular Weight: 382.53 g/mol
• Exact Mass: 382.18
• IUPAC Name: 1-[(3S)-3-[5-(2-ethylanilino)imidazo[5,1-b][1,3]thiazol-7-yl]piperidin-1-yl]propan-1-one
• SMILES: CCC(=O)N1CCC[C@H](c2nc(Nc3ccccc3CC)n3ccsc23)C1
• InChI: InChI=1S/C21H26N4OS/c1-3-15-8-5-6-10-17(15)22-21-23-19(20-25(21)12-13-27-20)16-9-7-11-24(14-16)18(26)4-2/h5-6,8,10,12-13,16H,3-4,7,9,11,14H2,1-2H3,(H,22,23)/t16-/m0/s1
• InChIKey: XVJWBSHLLMBFCN-INIZCTEOSA-N
• XLogP: 4.82
• TPSA: 49.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.53
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[5-(2-ethylanilino)imidazo[5,1-b][1,3]thiazol-7-yl]piperidin-1-yl]propan-1-one?

The IUPAC name of 1-[(3S)-3-[5-(2-ethylanilino)imidazo[5,1-b][1,3]thiazol-7-yl]piperidin-1-yl]propan-1-one (CID 92589209) is 1-[(3S)-3-[5-(2-ethylanilino)imidazo[5,1-b][1,3]thiazol-7-yl]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 1-[(3S)-3-[5-(2-ethylanilino)imidazo[5,1-b][1,3]thiazol-7-yl]piperidin-1-yl]propan-1-one?

The canonical SMILES for 1-[(3S)-3-[5-(2-ethylanilino)imidazo[5,1-b][1,3]thiazol-7-yl]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC[C@H](c2nc(Nc3ccccc3CC)n3ccsc23)C1.

What is the InChIKey of 1-[(3S)-3-[5-(2-ethylanilino)imidazo[5,1-b][1,3]thiazol-7-yl]piperidin-1-yl]propan-1-one?

The InChIKey is XVJWBSHLLMBFCN-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-3-15-8-5-6-10-17(15)22-21-23-19(20-25(21)12-13-27-20)16-9-7-11-24(14-16)18(26)4-2/h5-6,8,10,12-13,16H,3-4,7,9,11,14H2,1-2H3,(H,22,23)/t16-/m0/s1.

What are the key properties of 1-[(3S)-3-[5-(2-ethylanilino)imidazo[5,1-b][1,3]thiazol-7-yl]piperidin-1-yl]propan-1-one?

1-[(3S)-3-[5-(2-ethylanilino)imidazo[5,1-b][1,3]thiazol-7-yl]piperidin-1-yl]propan-1-one has a molecular weight of 382.53 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[5-(2-ethylanilino)imidazo[5,1-b][1,3]thiazol-7-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 92589209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).