4-[(4-methylpiperazin-1-yl)methyl]thiadiazole-5-carboxylic acid

C9H14N4O2S — CID 117214315

IUPAC4-[(4-methylpiperazin-1-yl)methyl]thiadiazole-5-carboxylic acid
SMILESCN1CCN(Cc2nnsc2C(=O)O)CC1
InChIInChI=1S/C9H14N4O2S/c1-12-2-4-13(5-3-12)6-7-8(9(14)15)16-11-10-7/h2-6H2,1H3,(H,14,15)
InChIKeyKGNWYKRUFDXHQK-UHFFFAOYSA-N
MW242.30 g/mol
LogP-0.02
Rot. Bonds3

About 4-[(4-methylpiperazin-1-yl)methyl]thiadiazole-5-carboxylic acid

4-[(4-methylpiperazin-1-yl)methyl]thiadiazole-5-carboxylic acid (PubChem CID 117214315) has the molecular formula C9H14N4O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]thiadiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)methyl]thiadiazole-5-carboxylic acid
PubChem CID117214315
Molecular FormulaC9H14N4O2S
Molecular Weight242.30 g/mol
Exact Mass242.08
IUPAC Name4-[(4-methylpiperazin-1-yl)methyl]thiadiazole-5-carboxylic acid
SMILESCN1CCN(Cc2nnsc2C(=O)O)CC1
InChIInChI=1S/C9H14N4O2S/c1-12-2-4-13(5-3-12)6-7-8(9(14)15)16-11-10-7/h2-6H2,1H3,(H,14,15)
InChIKeyKGNWYKRUFDXHQK-UHFFFAOYSA-N
XLogP-0.02
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(4-Methylthiadiazole-5-carbonyl)piperazin-1-yl]propanoic acid
CID 43522111
4-[(Cyclopropylamino)methyl]thiadiazole-5-carboxylic acid
CID 117214277
4-[(Cyclobutylamino)methyl]thiadiazole-5-carboxylic acid
CID 117214281
4-[(Cyclopentylamino)methyl]thiadiazole-5-carboxylic acid
CID 117214285
4-(Methylaminomethyl)thiadiazole-5-carboxylic acid
CID 117214295
4-[(Dimethylamino)methyl]thiadiazole-5-carboxylic acid
CID 117214296
4-(Pyrrolidin-1-ylmethyl)thiadiazole-5-carboxylic acid
CID 117214299
4-(Piperidin-1-ylmethyl)thiadiazole-5-carboxylic acid
CID 117214302
4-(Azepan-1-ylmethyl)thiadiazole-5-carboxylic acid
CID 117214305
4-(Piperazin-1-ylmethyl)thiadiazole-5-carboxylic acid
CID 117214311
4-(Morpholin-4-ylmethyl)thiadiazole-5-carboxylic acid
CID 117214312
4-(Ethylaminomethyl)thiadiazole-5-carboxylic acid
CID 117214406

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]thiadiazole-5-carboxylic acid?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]thiadiazole-5-carboxylic acid (CID 117214315) is 4-[(4-methylpiperazin-1-yl)methyl]thiadiazole-5-carboxylic acid.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]thiadiazole-5-carboxylic acid?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]thiadiazole-5-carboxylic acid is CN1CCN(Cc2nnsc2C(=O)O)CC1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]thiadiazole-5-carboxylic acid?
The InChIKey is KGNWYKRUFDXHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S/c1-12-2-4-13(5-3-12)6-7-8(9(14)15)16-11-10-7/h2-6H2,1H3,(H,14,15).
What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]thiadiazole-5-carboxylic acid?
4-[(4-methylpiperazin-1-yl)methyl]thiadiazole-5-carboxylic acid has a molecular weight of 242.30 g/mol, XLogP of -0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)methyl]thiadiazole-5-carboxylic acid is sourced from PubChem (CID 117214315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).