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

C29H35FN4O4S — CID 51036564

IUPAC1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-3-carboxylic acid
SMILESCCCCN(C(=O)c1ccccc1F)c1nnc(-c2cc(C)c(OCCN3CCCC(C(=O)O)C3)c(C)c2)s1
InChIInChI=1S/C29H35FN4O4S/c1-4-5-13-34(27(35)23-10-6-7-11-24(23)30)29-32-31-26(39-29)22-16-19(2)25(20(3)17-22)38-15-14-33-12-8-9-21(18-33)28(36)37/h6-7,10-11,16-17,21H,4-5,8-9,12-15,18H2,1-3H3,(H,36,37)
InChIKeyBJRYPHSMXVSFCS-UHFFFAOYSA-N
MW554.69 g/mol
LogP5.58
Rot. Bonds11

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

1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-3-carboxylic acid (PubChem CID 51036564) 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-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-3-carboxylic acid
PubChem CID51036564
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-3-carboxylic acid
SMILESCCCCN(C(=O)c1ccccc1F)c1nnc(-c2cc(C)c(OCCN3CCCC(C(=O)O)C3)c(C)c2)s1
InChIInChI=1S/C29H35FN4O4S/c1-4-5-13-34(27(35)23-10-6-7-11-24(23)30)29-32-31-26(39-29)22-16-19(2)25(20(3)17-22)38-15-14-33-12-8-9-21(18-33)28(36)37/h6-7,10-11,16-17,21H,4-5,8-9,12-15,18H2,1-3H3,(H,36,37)
InChIKeyBJRYPHSMXVSFCS-UHFFFAOYSA-N
XLogP5.58
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 ≤ 55.58
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-3-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-3-carboxylic acid (CID 51036564) is 1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-3-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-3-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-3-carboxylic acid is CCCCN(C(=O)c1ccccc1F)c1nnc(-c2cc(C)c(OCCN3CCCC(C(=O)O)C3)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-3-carboxylic acid?
The InChIKey is BJRYPHSMXVSFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O4S/c1-4-5-13-34(27(35)23-10-6-7-11-24(23)30)29-32-31-26(39-29)22-16-19(2)25(20(3)17-22)38-15-14-33-12-8-9-21(18-33)28(36)37/h6-7,10-11,16-17,21H,4-5,8-9,12-15,18H2,1-3H3,(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-3-carboxylic acid?
1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]piperidine-3-carboxylic acid has a molecular weight of 554.69 g/mol, XLogP of 5.58, 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-3-carboxylic acid is sourced from PubChem (CID 51036564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).