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

C29H34ClFN4O4S — CID 51035534

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

1-[2-[4-[5-[butyl-(2-chloro-4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-4-carboxylic acid (PubChem CID 51035534) has the molecular formula C29H34ClFN4O4S and a molecular weight of 589.13 g/mol. Its IUPAC name is 1-[2-[4-[5-[butyl-(2-chloro-4-fluorobenzoyl)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-chloro-4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-4-carboxylic acid
• PubChem CID: 51035534
• Molecular Formula: C29H34ClFN4O4S
• Molecular Weight: 589.13 g/mol
• Exact Mass: 588.20
• IUPAC Name: 1-[2-[4-[5-[butyl-(2-chloro-4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-4-carboxylic acid
• SMILES: CCCCN(C(=O)c1ccc(F)cc1Cl)c1nnc(-c2cc(C)c(OCCN3CCC(C(=O)O)CC3)c(C)c2)s1
• InChI: InChI=1S/C29H34ClFN4O4S/c1-4-5-10-35(27(36)23-7-6-22(31)17-24(23)30)29-33-32-26(40-29)21-15-18(2)25(19(3)16-21)39-14-13-34-11-8-20(9-12-34)28(37)38/h6-7,15-17,20H,4-5,8-14H2,1-3H3,(H,37,38)
• InChIKey: FQQADRCXJVDFSE-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.13
LogP ≤ 5	6.24
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-chloro-4-fluorobenzoyl)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-chloro-4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-4-carboxylic acid (CID 51035534) is 1-[2-[4-[5-[butyl-(2-chloro-4-fluorobenzoyl)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-chloro-4-fluorobenzoyl)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-chloro-4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-4-carboxylic acid is CCCCN(C(=O)c1ccc(F)cc1Cl)c1nnc(-c2cc(C)c(OCCN3CCC(C(=O)O)CC3)c(C)c2)s1.

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

The InChIKey is FQQADRCXJVDFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClFN4O4S/c1-4-5-10-35(27(36)23-7-6-22(31)17-24(23)30)29-33-32-26(40-29)21-15-18(2)25(19(3)16-21)39-14-13-34-11-8-20(9-12-34)28(37)38/h6-7,15-17,20H,4-5,8-14H2,1-3H3,(H,37,38).

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

1-[2-[4-[5-[butyl-(2-chloro-4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-4-carboxylic acid has a molecular weight of 589.13 g/mol, XLogP of 6.24, 11 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-chloro-4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 51035534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).