1-[2-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylic acid

C26H28N4O3S — CID 54576500

IUPAC1-[2-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylic acid
SMILESCCc1c(CCN2CC(C(=O)O)C2)cccc1-c1nsc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIInChI=1S/C26H28N4O3S/c1-4-21-17(10-11-30-14-20(15-30)26(31)32)6-5-7-22(21)24-28-25(34-29-24)18-8-9-23(33-16(2)3)19(12-18)13-27/h5-9,12,16,20H,4,10-11,14-15H2,1-3H3,(H,31,32)
InChIKeyNBHXMXVYIUPVDF-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.65
Rot. Bonds9

About 1-[2-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylic acid

1-[2-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylic acid (PubChem CID 54576500) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is 1-[2-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylic acid
PubChem CID54576500
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Name1-[2-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylic acid
SMILESCCc1c(CCN2CC(C(=O)O)C2)cccc1-c1nsc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIInChI=1S/C26H28N4O3S/c1-4-21-17(10-11-30-14-20(15-30)26(31)32)6-5-7-22(21)24-28-25(34-29-24)18-8-9-23(33-16(2)3)19(12-18)13-27/h5-9,12,16,20H,4,10-11,14-15H2,1-3H3,(H,31,32)
InChIKeyNBHXMXVYIUPVDF-UHFFFAOYSA-N
XLogP4.65
TPSA99.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[2-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylic acid (CID 54576500) is 1-[2-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylic acid is CCc1c(CCN2CC(C(=O)O)C2)cccc1-c1nsc(-c2ccc(OC(C)C)c(C#N)c2)n1.
What is the InChIKey of 1-[2-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylic acid?
The InChIKey is NBHXMXVYIUPVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-4-21-17(10-11-30-14-20(15-30)26(31)32)6-5-7-22(21)24-28-25(34-29-24)18-8-9-23(33-16(2)3)19(12-18)13-27/h5-9,12,16,20H,4,10-11,14-15H2,1-3H3,(H,31,32).
What are the key properties of 1-[2-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylic acid?
1-[2-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylic acid has a molecular weight of 476.60 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 54576500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).