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

C29H35FN4O4S — CID 51036562

IUPAC1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-2-carboxylic acid
SMILESCCCCN(C(=O)c1ccccc1F)c1nnc(-c2cc(C)c(OCCN3CCCCC3C(=O)O)c(C)c2)s1
InChIInChI=1S/C29H35FN4O4S/c1-4-5-14-34(27(35)22-10-6-7-11-23(22)30)29-32-31-26(39-29)21-17-19(2)25(20(3)18-21)38-16-15-33-13-9-8-12-24(33)28(36)37/h6-7,10-11,17-18,24H,4-5,8-9,12-16H2,1-3H3,(H,36,37)
InChIKeyKZMQMXSHBDTUSP-UHFFFAOYSA-N
MW554.69 g/mol
LogP5.73
Rot. Bonds11

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

1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-2-carboxylic acid (PubChem CID 51036562) has the molecular formula C29H35FN4O4S and a molecular weight of 554.69 g/mol. Its IUPAC name is 1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-2-carboxylic acid
PubChem CID51036562
Molecular FormulaC29H35FN4O4S
Molecular Weight554.69 g/mol
Exact Mass554.24
IUPAC Name1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-2-carboxylic acid
SMILESCCCCN(C(=O)c1ccccc1F)c1nnc(-c2cc(C)c(OCCN3CCCCC3C(=O)O)c(C)c2)s1
InChIInChI=1S/C29H35FN4O4S/c1-4-5-14-34(27(35)22-10-6-7-11-23(22)30)29-32-31-26(39-29)21-17-19(2)25(20(3)18-21)38-16-15-33-13-9-8-12-24(33)28(36)37/h6-7,10-11,17-18,24H,4-5,8-9,12-16H2,1-3H3,(H,36,37)
InChIKeyKZMQMXSHBDTUSP-UHFFFAOYSA-N
XLogP5.73
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-2-carboxylic acid (CID 51036562) is 1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-2-carboxylic acid is CCCCN(C(=O)c1ccccc1F)c1nnc(-c2cc(C)c(OCCN3CCCCC3C(=O)O)c(C)c2)s1.
What is the InChIKey of 1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-2-carboxylic acid?
The InChIKey is KZMQMXSHBDTUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O4S/c1-4-5-14-34(27(35)22-10-6-7-11-23(22)30)29-32-31-26(39-29)21-17-19(2)25(20(3)18-21)38-16-15-33-13-9-8-12-24(33)28(36)37/h6-7,10-11,17-18,24H,4-5,8-9,12-16H2,1-3H3,(H,36,37).
What are the key properties of 1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-2-carboxylic acid?
1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-2-carboxylic acid has a molecular weight of 554.69 g/mol, XLogP of 5.73, 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-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 51036562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).