4-[2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]ethyl]benzoic acid

C14H17N3O2S — CID 65273614

IUPAC4-[2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]ethyl]benzoic acid
SMILESCCCc1nsc(NCCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C14H17N3O2S/c1-2-3-12-16-14(20-17-12)15-9-8-10-4-6-11(7-5-10)13(18)19/h4-7H,2-3,8-9H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyFJFAAGVENSAFTL-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.84
Rot. Bonds7

About 4-[2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]ethyl]benzoic acid

4-[2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]ethyl]benzoic acid (PubChem CID 65273614) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 4-[2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]ethyl]benzoic acid
PubChem CID65273614
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name4-[2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]ethyl]benzoic acid
SMILESCCCc1nsc(NCCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C14H17N3O2S/c1-2-3-12-16-14(20-17-12)15-9-8-10-4-6-11(7-5-10)13(18)19/h4-7H,2-3,8-9H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyFJFAAGVENSAFTL-UHFFFAOYSA-N
XLogP2.84
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-3-propyl-1,2,4-thiadiazol-5-amine
CID 65277040
N-[2-(4-chlorophenyl)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine
CID 65277041
2-[2-[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373952
2-[2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]ethoxy]acetamide
CID 106239169
4-bromo-N-(3-propyl-1,2,4-thiadiazol-5-yl)benzamide
CID 51134352
ethane;4-propylbenzoic acid
CID 91047964
2-methyl-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanamide
CID 65277150
2-methoxy-3-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid
CID 106108351
4-methylsulfanyl-N-(3-propyl-1,2,4-thiadiazol-5-yl)benzamide
CID 100669326
N-[(3,4-dimethoxyphenyl)methyl]-3-propyl-1,2,4-thiadiazol-5-amine
CID 65270936
3-[[(3-propyl-1,2,4-thiadiazol-5-yl)amino]methyl]pentan-3-ol
CID 65274410
N-[2-(cyclopenten-1-yl)ethyl]-3-propyl-1,2,4-thiadiazol-5-amine
CID 106177679

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]ethyl]benzoic acid (CID 65273614) is 4-[2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]ethyl]benzoic acid is CCCc1nsc(NCCc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]ethyl]benzoic acid?
The InChIKey is FJFAAGVENSAFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-2-3-12-16-14(20-17-12)15-9-8-10-4-6-11(7-5-10)13(18)19/h4-7H,2-3,8-9H2,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 4-[2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]ethyl]benzoic acid?
4-[2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]ethyl]benzoic acid has a molecular weight of 291.38 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]ethyl]benzoic acid is sourced from PubChem (CID 65273614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).