4-(4-methylpiperazine-1-carbonyl)thiadiazole-5-carboxylic acid

C9H12N4O3S — CID 117214915

IUPAC4-(4-methylpiperazine-1-carbonyl)thiadiazole-5-carboxylic acid
SMILESCN1CCN(C(=O)c2nnsc2C(=O)O)CC1
InChIInChI=1S/C9H12N4O3S/c1-12-2-4-13(5-3-12)8(14)6-7(9(15)16)17-11-10-6/h2-5H2,1H3,(H,15,16)
InChIKeyHKDDWXDGZSHGLK-UHFFFAOYSA-N
MW256.29 g/mol
LogP-0.38
Rot. Bonds2

About 4-(4-methylpiperazine-1-carbonyl)thiadiazole-5-carboxylic acid

4-(4-methylpiperazine-1-carbonyl)thiadiazole-5-carboxylic acid (PubChem CID 117214915) has the molecular formula C9H12N4O3S and a molecular weight of 256.29 g/mol. Its IUPAC name is 4-(4-methylpiperazine-1-carbonyl)thiadiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(4-methylpiperazine-1-carbonyl)thiadiazole-5-carboxylic acid
PubChem CID117214915
Molecular FormulaC9H12N4O3S
Molecular Weight256.29 g/mol
Exact Mass256.06
IUPAC Name4-(4-methylpiperazine-1-carbonyl)thiadiazole-5-carboxylic acid
SMILESCN1CCN(C(=O)c2nnsc2C(=O)O)CC1
InChIInChI=1S/C9H12N4O3S/c1-12-2-4-13(5-3-12)8(14)6-7(9(15)16)17-11-10-6/h2-5H2,1H3,(H,15,16)
InChIKeyHKDDWXDGZSHGLK-UHFFFAOYSA-N
XLogP-0.38
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazine-1-carbonyl)thiadiazole-5-carboxylic acid?
The IUPAC name of 4-(4-methylpiperazine-1-carbonyl)thiadiazole-5-carboxylic acid (CID 117214915) is 4-(4-methylpiperazine-1-carbonyl)thiadiazole-5-carboxylic acid.
What is the SMILES notation for 4-(4-methylpiperazine-1-carbonyl)thiadiazole-5-carboxylic acid?
The canonical SMILES for 4-(4-methylpiperazine-1-carbonyl)thiadiazole-5-carboxylic acid is CN1CCN(C(=O)c2nnsc2C(=O)O)CC1.
What is the InChIKey of 4-(4-methylpiperazine-1-carbonyl)thiadiazole-5-carboxylic acid?
The InChIKey is HKDDWXDGZSHGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3S/c1-12-2-4-13(5-3-12)8(14)6-7(9(15)16)17-11-10-6/h2-5H2,1H3,(H,15,16).
What are the key properties of 4-(4-methylpiperazine-1-carbonyl)thiadiazole-5-carboxylic acid?
4-(4-methylpiperazine-1-carbonyl)thiadiazole-5-carboxylic acid has a molecular weight of 256.29 g/mol, XLogP of -0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazine-1-carbonyl)thiadiazole-5-carboxylic acid is sourced from PubChem (CID 117214915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).