4-[2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperazin-1-yl]ethyl]morpholine-3-carboxylic acid

C24H35ClN6O4S — CID 151040233

About 4-[2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperazin-1-yl]ethyl]morpholine-3-carboxylic acid

4-[2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperazin-1-yl]ethyl]morpholine-3-carboxylic acid (PubChem CID 151040233) has the molecular formula C24H35ClN6O4S and a molecular weight of 539.10 g/mol. Its IUPAC name is 4-[2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperazin-1-yl]ethyl]morpholine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperazin-1-yl]ethyl]morpholine-3-carboxylic acid
• PubChem CID: 151040233
• Molecular Formula: C24H35ClN6O4S
• Molecular Weight: 539.10 g/mol
• Exact Mass: 538.21
• IUPAC Name: 4-[2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperazin-1-yl]ethyl]morpholine-3-carboxylic acid
• SMILES: CC(C)(C)C(=O)n1nc(C2CN(CCN3CCOCC3C(=O)O)CCN2)cc1NCc1ccc(Cl)s1
• InChI: InChI=1S/C24H35ClN6O4S/c1-24(2,3)23(34)31-21(27-13-16-4-5-20(25)36-16)12-17(28-31)18-14-29(7-6-26-18)8-9-30-10-11-35-15-19(30)22(32)33/h4-5,12,18-19,26-27H,6-11,13-15H2,1-3H3,(H,32,33)
• InChIKey: MBXUCJPIOUDJKD-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 111.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.10
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperazin-1-yl]ethyl]morpholine-3-carboxylic acid?

The IUPAC name of 4-[2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperazin-1-yl]ethyl]morpholine-3-carboxylic acid (CID 151040233) is 4-[2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperazin-1-yl]ethyl]morpholine-3-carboxylic acid.

What is the SMILES notation for 4-[2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperazin-1-yl]ethyl]morpholine-3-carboxylic acid?

The canonical SMILES for 4-[2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperazin-1-yl]ethyl]morpholine-3-carboxylic acid is CC(C)(C)C(=O)n1nc(C2CN(CCN3CCOCC3C(=O)O)CCN2)cc1NCc1ccc(Cl)s1.

What is the InChIKey of 4-[2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperazin-1-yl]ethyl]morpholine-3-carboxylic acid?

The InChIKey is MBXUCJPIOUDJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35ClN6O4S/c1-24(2,3)23(34)31-21(27-13-16-4-5-20(25)36-16)12-17(28-31)18-14-29(7-6-26-18)8-9-30-10-11-35-15-19(30)22(32)33/h4-5,12,18-19,26-27H,6-11,13-15H2,1-3H3,(H,32,33).

What are the key properties of 4-[2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperazin-1-yl]ethyl]morpholine-3-carboxylic acid?

4-[2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperazin-1-yl]ethyl]morpholine-3-carboxylic acid has a molecular weight of 539.10 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperazin-1-yl]ethyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 151040233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).