5-buta-1,3-dien-2-yl-3-[2-cyclohexyl-4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]-6-oxopiperazin-1-yl]thiophene-2-carboxylic acid

C30H36FN3O4S — CID 123852860

About 5-buta-1,3-dien-2-yl-3-[2-cyclohexyl-4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]-6-oxopiperazin-1-yl]thiophene-2-carboxylic acid

5-buta-1,3-dien-2-yl-3-[2-cyclohexyl-4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]-6-oxopiperazin-1-yl]thiophene-2-carboxylic acid (PubChem CID 123852860) has the molecular formula C30H36FN3O4S and a molecular weight of 553.70 g/mol. Its IUPAC name is 5-buta-1,3-dien-2-yl-3-[2-cyclohexyl-4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]-6-oxopiperazin-1-yl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-buta-1,3-dien-2-yl-3-[2-cyclohexyl-4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]-6-oxopiperazin-1-yl]thiophene-2-carboxylic acid
• PubChem CID: 123852860
• Molecular Formula: C30H36FN3O4S
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.24
• IUPAC Name: 5-buta-1,3-dien-2-yl-3-[2-cyclohexyl-4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]-6-oxopiperazin-1-yl]thiophene-2-carboxylic acid
• SMILES: C=CC(=C)c1cc(N2C(=O)CN(Cc3cccc(F)c3N3CCOCC3)CC2C2CCCCC2)c(C(=O)O)s1
• InChI: InChI=1S/C30H36FN3O4S/c1-3-20(2)26-16-24(29(39-26)30(36)37)34-25(21-8-5-4-6-9-21)18-32(19-27(34)35)17-22-10-7-11-23(31)28(22)33-12-14-38-15-13-33/h3,7,10-11,16,21,25H,1-2,4-6,8-9,12-15,17-19H2,(H,36,37)
• InChIKey: UHLHNLPJNQXZPH-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-buta-1,3-dien-2-yl-3-[2-cyclohexyl-4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]-6-oxopiperazin-1-yl]thiophene-2-carboxylic acid?

The IUPAC name of 5-buta-1,3-dien-2-yl-3-[2-cyclohexyl-4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]-6-oxopiperazin-1-yl]thiophene-2-carboxylic acid (CID 123852860) is 5-buta-1,3-dien-2-yl-3-[2-cyclohexyl-4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]-6-oxopiperazin-1-yl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-buta-1,3-dien-2-yl-3-[2-cyclohexyl-4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]-6-oxopiperazin-1-yl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-buta-1,3-dien-2-yl-3-[2-cyclohexyl-4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]-6-oxopiperazin-1-yl]thiophene-2-carboxylic acid is C=CC(=C)c1cc(N2C(=O)CN(Cc3cccc(F)c3N3CCOCC3)CC2C2CCCCC2)c(C(=O)O)s1.

What is the InChIKey of 5-buta-1,3-dien-2-yl-3-[2-cyclohexyl-4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]-6-oxopiperazin-1-yl]thiophene-2-carboxylic acid?

The InChIKey is UHLHNLPJNQXZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O4S/c1-3-20(2)26-16-24(29(39-26)30(36)37)34-25(21-8-5-4-6-9-21)18-32(19-27(34)35)17-22-10-7-11-23(31)28(22)33-12-14-38-15-13-33/h3,7,10-11,16,21,25H,1-2,4-6,8-9,12-15,17-19H2,(H,36,37).

What are the key properties of 5-buta-1,3-dien-2-yl-3-[2-cyclohexyl-4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]-6-oxopiperazin-1-yl]thiophene-2-carboxylic acid?

5-buta-1,3-dien-2-yl-3-[2-cyclohexyl-4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]-6-oxopiperazin-1-yl]thiophene-2-carboxylic acid has a molecular weight of 553.70 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-buta-1,3-dien-2-yl-3-[2-cyclohexyl-4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]-6-oxopiperazin-1-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 123852860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).