1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenoxy]ethyl]azetidine-3-carboxylic acid

C25H27FN4O4S — CID 67051642

IUPAC1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenoxy]ethyl]azetidine-3-carboxylic acid
SMILESCCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(OCCN3CC(C(=O)O)C3)cc2)s1
InChIInChI=1S/C25H27FN4O4S/c1-2-3-12-30(23(31)20-6-4-5-7-21(20)26)25-28-27-22(35-25)17-8-10-19(11-9-17)34-14-13-29-15-18(16-29)24(32)33/h4-11,18H,2-3,12-16H2,1H3,(H,32,33)
InChIKeyNRWWOWAPNKGWIT-UHFFFAOYSA-N
MW498.58 g/mol
LogP4.19
Rot. Bonds11

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

1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenoxy]ethyl]azetidine-3-carboxylic acid (PubChem CID 67051642) has the molecular formula C25H27FN4O4S and a molecular weight of 498.58 g/mol. Its IUPAC name is 1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenoxy]ethyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenoxy]ethyl]azetidine-3-carboxylic acid
PubChem CID67051642
Molecular FormulaC25H27FN4O4S
Molecular Weight498.58 g/mol
Exact Mass498.17
IUPAC Name1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenoxy]ethyl]azetidine-3-carboxylic acid
SMILESCCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(OCCN3CC(C(=O)O)C3)cc2)s1
InChIInChI=1S/C25H27FN4O4S/c1-2-3-12-30(23(31)20-6-4-5-7-21(20)26)25-28-27-22(35-25)17-8-10-19(11-9-17)34-14-13-29-15-18(16-29)24(32)33/h4-11,18H,2-3,12-16H2,1H3,(H,32,33)
InChIKeyNRWWOWAPNKGWIT-UHFFFAOYSA-N
XLogP4.19
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.19
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]phenoxy]ethyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenoxy]ethyl]azetidine-3-carboxylic acid (CID 67051642) is 1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenoxy]ethyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenoxy]ethyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenoxy]ethyl]azetidine-3-carboxylic acid is CCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(OCCN3CC(C(=O)O)C3)cc2)s1.
What is the InChIKey of 1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenoxy]ethyl]azetidine-3-carboxylic acid?
The InChIKey is NRWWOWAPNKGWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O4S/c1-2-3-12-30(23(31)20-6-4-5-7-21(20)26)25-28-27-22(35-25)17-8-10-19(11-9-17)34-14-13-29-15-18(16-29)24(32)33/h4-11,18H,2-3,12-16H2,1H3,(H,32,33).
What are the key properties of 1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenoxy]ethyl]azetidine-3-carboxylic acid?
1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenoxy]ethyl]azetidine-3-carboxylic acid has a molecular weight of 498.58 g/mol, XLogP of 4.19, 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]phenoxy]ethyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 67051642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).