1-[2-[4-[5-[butyl-[2-(4-propan-2-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-4-carboxylic acid

C33H44N4O4S — CID 163495621

About 1-[2-[4-[5-[butyl-[2-(4-propan-2-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-4-carboxylic acid

1-[2-[4-[5-[butyl-[2-(4-propan-2-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-4-carboxylic acid (PubChem CID 163495621) has the molecular formula C33H44N4O4S and a molecular weight of 592.81 g/mol. Its IUPAC name is 1-[2-[4-[5-[butyl-[2-(4-propan-2-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[4-[5-[butyl-[2-(4-propan-2-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-4-carboxylic acid
• PubChem CID: 163495621
• Molecular Formula: C33H44N4O4S
• Molecular Weight: 592.81 g/mol
• Exact Mass: 592.31
• IUPAC Name: 1-[2-[4-[5-[butyl-[2-(4-propan-2-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-4-carboxylic acid
• SMILES: CCCCN(C(=O)Cc1ccc(C(C)C)cc1)c1nnc(-c2cc(C)c(OCCN3CCC(C(=O)O)CC3)c(C)c2)s1
• InChI: InChI=1S/C33H44N4O4S/c1-6-7-14-37(29(38)21-25-8-10-26(11-9-25)22(2)3)33-35-34-31(42-33)28-19-23(4)30(24(5)20-28)41-18-17-36-15-12-27(13-16-36)32(39)40/h8-11,19-20,22,27H,6-7,12-18,21H2,1-5H3,(H,39,40)
• InChIKey: CQKLMVZMPHDDAI-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.81
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[5-[butyl-[2-(4-propan-2-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[4-[5-[butyl-[2-(4-propan-2-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-4-carboxylic acid (CID 163495621) is 1-[2-[4-[5-[butyl-[2-(4-propan-2-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[4-[5-[butyl-[2-(4-propan-2-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[4-[5-[butyl-[2-(4-propan-2-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-4-carboxylic acid is CCCCN(C(=O)Cc1ccc(C(C)C)cc1)c1nnc(-c2cc(C)c(OCCN3CCC(C(=O)O)CC3)c(C)c2)s1.

What is the InChIKey of 1-[2-[4-[5-[butyl-[2-(4-propan-2-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-4-carboxylic acid?

The InChIKey is CQKLMVZMPHDDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O4S/c1-6-7-14-37(29(38)21-25-8-10-26(11-9-25)22(2)3)33-35-34-31(42-33)28-19-23(4)30(24(5)20-28)41-18-17-36-15-12-27(13-16-36)32(39)40/h8-11,19-20,22,27H,6-7,12-18,21H2,1-5H3,(H,39,40).

What are the key properties of 1-[2-[4-[5-[butyl-[2-(4-propan-2-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-4-carboxylic acid?

1-[2-[4-[5-[butyl-[2-(4-propan-2-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-4-carboxylic acid has a molecular weight of 592.81 g/mol, XLogP of 6.50, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[5-[butyl-[2-(4-propan-2-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 163495621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).