7-(5-amino-1,3,4-thiadiazol-2-yl)-4,7-diazaspiro[2.5]octane-4-carboxylic acid

C9H13N5O2S — CID 174172101

IUPAC7-(5-amino-1,3,4-thiadiazol-2-yl)-4,7-diazaspiro[2.5]octane-4-carboxylic acid
SMILESNc1nnc(N2CCN(C(=O)O)C3(CC3)C2)s1
InChIInChI=1S/C9H13N5O2S/c10-6-11-12-7(17-6)13-3-4-14(8(15)16)9(5-13)1-2-9/h1-5H2,(H2,10,11)(H,15,16)
InChIKeyQJEXHEKLXNSWCH-UHFFFAOYSA-N
MW255.30 g/mol
LogP0.45
Rot. Bonds1

About 7-(5-amino-1,3,4-thiadiazol-2-yl)-4,7-diazaspiro[2.5]octane-4-carboxylic acid

7-(5-amino-1,3,4-thiadiazol-2-yl)-4,7-diazaspiro[2.5]octane-4-carboxylic acid (PubChem CID 174172101) has the molecular formula C9H13N5O2S and a molecular weight of 255.30 g/mol. Its IUPAC name is 7-(5-amino-1,3,4-thiadiazol-2-yl)-4,7-diazaspiro[2.5]octane-4-carboxylic acid.

Molecular Properties

Compound Name7-(5-amino-1,3,4-thiadiazol-2-yl)-4,7-diazaspiro[2.5]octane-4-carboxylic acid
PubChem CID174172101
Molecular FormulaC9H13N5O2S
Molecular Weight255.30 g/mol
Exact Mass255.08
IUPAC Name7-(5-amino-1,3,4-thiadiazol-2-yl)-4,7-diazaspiro[2.5]octane-4-carboxylic acid
SMILESNc1nnc(N2CCN(C(=O)O)C3(CC3)C2)s1
InChIInChI=1S/C9H13N5O2S/c10-6-11-12-7(17-6)13-3-4-14(8(15)16)9(5-13)1-2-9/h1-5H2,(H2,10,11)(H,15,16)
InChIKeyQJEXHEKLXNSWCH-UHFFFAOYSA-N
XLogP0.45
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(5-amino-1,3,4-thiadiazol-2-yl)-4,7-diazaspiro[2.5]octane-4-carboxylic acid?
The IUPAC name of 7-(5-amino-1,3,4-thiadiazol-2-yl)-4,7-diazaspiro[2.5]octane-4-carboxylic acid (CID 174172101) is 7-(5-amino-1,3,4-thiadiazol-2-yl)-4,7-diazaspiro[2.5]octane-4-carboxylic acid.
What is the SMILES notation for 7-(5-amino-1,3,4-thiadiazol-2-yl)-4,7-diazaspiro[2.5]octane-4-carboxylic acid?
The canonical SMILES for 7-(5-amino-1,3,4-thiadiazol-2-yl)-4,7-diazaspiro[2.5]octane-4-carboxylic acid is Nc1nnc(N2CCN(C(=O)O)C3(CC3)C2)s1.
What is the InChIKey of 7-(5-amino-1,3,4-thiadiazol-2-yl)-4,7-diazaspiro[2.5]octane-4-carboxylic acid?
The InChIKey is QJEXHEKLXNSWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2S/c10-6-11-12-7(17-6)13-3-4-14(8(15)16)9(5-13)1-2-9/h1-5H2,(H2,10,11)(H,15,16).
What are the key properties of 7-(5-amino-1,3,4-thiadiazol-2-yl)-4,7-diazaspiro[2.5]octane-4-carboxylic acid?
7-(5-amino-1,3,4-thiadiazol-2-yl)-4,7-diazaspiro[2.5]octane-4-carboxylic acid has a molecular weight of 255.30 g/mol, XLogP of 0.45, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-amino-1,3,4-thiadiazol-2-yl)-4,7-diazaspiro[2.5]octane-4-carboxylic acid is sourced from PubChem (CID 174172101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).