1-[2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid

C26H28F3N3O3S — CID 54576289

IUPAC1-[2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid
SMILESCCc1c(CCN2CC(C(=O)O)C2)cccc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIInChI=1S/C26H28F3N3O3S/c1-4-19-16(10-11-32-13-18(14-32)25(33)34)6-5-7-20(19)23-30-24(36-31-23)17-8-9-22(35-15(2)3)21(12-17)26(27,28)29/h5-9,12,15,18H,4,10-11,13-14H2,1-3H3,(H,33,34)
InChIKeyMTKMTTFAUUNPOK-UHFFFAOYSA-N
MW519.59 g/mol
LogP5.80
Rot. Bonds9

About 1-[2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid

1-[2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid (PubChem CID 54576289) has the molecular formula C26H28F3N3O3S and a molecular weight of 519.59 g/mol. Its IUPAC name is 1-[2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid
PubChem CID54576289
Molecular FormulaC26H28F3N3O3S
Molecular Weight519.59 g/mol
Exact Mass519.18
IUPAC Name1-[2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid
SMILESCCc1c(CCN2CC(C(=O)O)C2)cccc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIInChI=1S/C26H28F3N3O3S/c1-4-19-16(10-11-32-13-18(14-32)25(33)34)6-5-7-20(19)23-30-24(36-31-23)17-8-9-22(35-15(2)3)21(12-17)26(27,28)29/h5-9,12,15,18H,4,10-11,13-14H2,1-3H3,(H,33,34)
InChIKeyMTKMTTFAUUNPOK-UHFFFAOYSA-N
XLogP5.80
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.59
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid (CID 54576289) is 1-[2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid is CCc1c(CCN2CC(C(=O)O)C2)cccc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid?
The InChIKey is MTKMTTFAUUNPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O3S/c1-4-19-16(10-11-32-13-18(14-32)25(33)34)6-5-7-20(19)23-30-24(36-31-23)17-8-9-22(35-15(2)3)21(12-17)26(27,28)29/h5-9,12,15,18H,4,10-11,13-14H2,1-3H3,(H,33,34).
What are the key properties of 1-[2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid?
1-[2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid has a molecular weight of 519.59 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 54576289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).