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

C14H23N3O2S — CID 65270322

IUPAC4-[2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]ethyl]heptanoic acid
SMILESCCCC(CCNc1nc(C2CC2)ns1)CCC(=O)O
InChIInChI=1S/C14H23N3O2S/c1-2-3-10(4-7-12(18)19)8-9-15-14-16-13(17-20-14)11-5-6-11/h10-11H,2-9H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyDJMVCRZHDSMMTD-UHFFFAOYSA-N
MW297.42 g/mol
LogP3.50
Rot. Bonds10

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

4-[2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]ethyl]heptanoic acid (PubChem CID 65270322) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 4-[2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]ethyl]heptanoic acid.

Molecular Properties

Compound Name4-[2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]ethyl]heptanoic acid
PubChem CID65270322
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name4-[2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]ethyl]heptanoic acid
SMILESCCCC(CCNc1nc(C2CC2)ns1)CCC(=O)O
InChIInChI=1S/C14H23N3O2S/c1-2-3-10(4-7-12(18)19)8-9-15-14-16-13(17-20-14)11-5-6-11/h10-11H,2-9H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyDJMVCRZHDSMMTD-UHFFFAOYSA-N
XLogP3.50
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]ethyl]heptanoic acid?
The IUPAC name of 4-[2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]ethyl]heptanoic acid (CID 65270322) is 4-[2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]ethyl]heptanoic acid.
What is the SMILES notation for 4-[2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]ethyl]heptanoic acid?
The canonical SMILES for 4-[2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]ethyl]heptanoic acid is CCCC(CCNc1nc(C2CC2)ns1)CCC(=O)O.
What is the InChIKey of 4-[2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]ethyl]heptanoic acid?
The InChIKey is DJMVCRZHDSMMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-2-3-10(4-7-12(18)19)8-9-15-14-16-13(17-20-14)11-5-6-11/h10-11H,2-9H2,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 4-[2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]ethyl]heptanoic acid?
4-[2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]ethyl]heptanoic acid has a molecular weight of 297.42 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]ethyl]heptanoic acid is sourced from PubChem (CID 65270322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).