3-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride

C16H30Cl2N4OS — CID 119857685

About 3-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride

3-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride (PubChem CID 119857685) has the molecular formula C16H30Cl2N4OS and a molecular weight of 397.42 g/mol. Its IUPAC name is 3-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

• Compound Name: 3-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
• PubChem CID: 119857685
• Molecular Formula: C16H30Cl2N4OS
• Molecular Weight: 397.42 g/mol
• Exact Mass: 396.15
• IUPAC Name: 3-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
• SMILES: CC(N)CC(=O)N1CCN(Cc2csc(C(C)(C)C)n2)CC1.Cl.Cl
• InChI: InChI=1S/C16H28N4OS.2ClH/c1-12(17)9-14(21)20-7-5-19(6-8-20)10-13-11-22-15(18-13)16(2,3)4;;/h11-12H,5-10,17H2,1-4H3;2*1H
• InChIKey: HDHDWDKEDKRJQK-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 62.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.42
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride?

The IUPAC name of 3-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride (CID 119857685) is 3-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride.

What is the SMILES notation for 3-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride?

The canonical SMILES for 3-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride is CC(N)CC(=O)N1CCN(Cc2csc(C(C)(C)C)n2)CC1.Cl.Cl.

What is the InChIKey of 3-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride?

The InChIKey is HDHDWDKEDKRJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4OS.2ClH/c1-12(17)9-14(21)20-7-5-19(6-8-20)10-13-11-22-15(18-13)16(2,3)4;;/h11-12H,5-10,17H2,1-4H3;2*1H.

What are the key properties of 3-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride?

3-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride has a molecular weight of 397.42 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 119857685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).