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

C9H14N4O2S — CID 117214543

IUPAC5-[(4-methylpiperazin-1-yl)methyl]thiadiazole-4-carboxylic acid
SMILESCN1CCN(Cc2snnc2C(=O)O)CC1
InChIInChI=1S/C9H14N4O2S/c1-12-2-4-13(5-3-12)6-7-8(9(14)15)10-11-16-7/h2-6H2,1H3,(H,14,15)
InChIKeyCWDIPRWPLBUKKS-UHFFFAOYSA-N
MW242.30 g/mol
LogP-0.02
Rot. Bonds3

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

5-[(4-methylpiperazin-1-yl)methyl]thiadiazole-4-carboxylic acid (PubChem CID 117214543) has the molecular formula C9H14N4O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is 5-[(4-methylpiperazin-1-yl)methyl]thiadiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4-methylpiperazin-1-yl)methyl]thiadiazole-4-carboxylic acid
PubChem CID117214543
Molecular FormulaC9H14N4O2S
Molecular Weight242.30 g/mol
Exact Mass242.08
IUPAC Name5-[(4-methylpiperazin-1-yl)methyl]thiadiazole-4-carboxylic acid
SMILESCN1CCN(Cc2snnc2C(=O)O)CC1
InChIInChI=1S/C9H14N4O2S/c1-12-2-4-13(5-3-12)6-7-8(9(14)15)10-11-16-7/h2-6H2,1H3,(H,14,15)
InChIKeyCWDIPRWPLBUKKS-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

4-(Piperidin-1-ylmethyl)thiadiazole-5-carboxylic acid
CID 117214302
4-(Piperazin-1-ylmethyl)thiadiazole-5-carboxylic acid
CID 117214311
4-[(4-Methylpiperazin-1-yl)methyl]thiadiazole-5-carboxylic acid
CID 117214315
5-[(Cyclobutylamino)methyl]thiadiazole-4-carboxylic acid
CID 117214532
5-(Methylaminomethyl)thiadiazole-4-carboxylic acid
CID 117214536
5-[(Dimethylamino)methyl]thiadiazole-4-carboxylic acid
CID 117214537
5-(Pyrrolidin-1-ylmethyl)thiadiazole-4-carboxylic acid
CID 117214538
5-(Piperidin-1-ylmethyl)thiadiazole-4-carboxylic acid
CID 117214539
5-(Azepan-1-ylmethyl)thiadiazole-4-carboxylic acid
CID 117214540
5-(Piperazin-1-ylmethyl)thiadiazole-4-carboxylic acid
CID 117214541
5-(Morpholin-4-ylmethyl)thiadiazole-4-carboxylic acid
CID 117214542
5-(Ethylaminomethyl)thiadiazole-4-carboxylic acid
CID 117214599

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylpiperazin-1-yl)methyl]thiadiazole-4-carboxylic acid?
The IUPAC name of 5-[(4-methylpiperazin-1-yl)methyl]thiadiazole-4-carboxylic acid (CID 117214543) is 5-[(4-methylpiperazin-1-yl)methyl]thiadiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4-methylpiperazin-1-yl)methyl]thiadiazole-4-carboxylic acid?
The canonical SMILES for 5-[(4-methylpiperazin-1-yl)methyl]thiadiazole-4-carboxylic acid is CN1CCN(Cc2snnc2C(=O)O)CC1.
What is the InChIKey of 5-[(4-methylpiperazin-1-yl)methyl]thiadiazole-4-carboxylic acid?
The InChIKey is CWDIPRWPLBUKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S/c1-12-2-4-13(5-3-12)6-7-8(9(14)15)10-11-16-7/h2-6H2,1H3,(H,14,15).
What are the key properties of 5-[(4-methylpiperazin-1-yl)methyl]thiadiazole-4-carboxylic acid?
5-[(4-methylpiperazin-1-yl)methyl]thiadiazole-4-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 5-[(4-methylpiperazin-1-yl)methyl]thiadiazole-4-carboxylic acid is sourced from PubChem (CID 117214543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).