5-[(4-methylpiperazin-1-yl)methyl]-1,1-dioxo-1,2-thiazole-4-carboxylic acid

C10H15N3O4S — CID 117217516

IUPAC5-[(4-methylpiperazin-1-yl)methyl]-1,1-dioxo-1,2-thiazole-4-carboxylic acid
SMILESCN1CCN(CC2=C(C(=O)O)C=NS2(=O)=O)CC1
InChIInChI=1S/C10H15N3O4S/c1-12-2-4-13(5-3-12)7-9-8(10(14)15)6-11-18(9,16)17/h6H,2-5,7H2,1H3,(H,14,15)
InChIKeyKFOCBMADMJEXHZ-UHFFFAOYSA-N
MW273.31 g/mol
LogP-1.01
Rot. Bonds3

About 5-[(4-methylpiperazin-1-yl)methyl]-1,1-dioxo-1,2-thiazole-4-carboxylic acid

5-[(4-methylpiperazin-1-yl)methyl]-1,1-dioxo-1,2-thiazole-4-carboxylic acid (PubChem CID 117217516) has the molecular formula C10H15N3O4S and a molecular weight of 273.31 g/mol. Its IUPAC name is 5-[(4-methylpiperazin-1-yl)methyl]-1,1-dioxo-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4-methylpiperazin-1-yl)methyl]-1,1-dioxo-1,2-thiazole-4-carboxylic acid
PubChem CID117217516
Molecular FormulaC10H15N3O4S
Molecular Weight273.31 g/mol
Exact Mass273.08
IUPAC Name5-[(4-methylpiperazin-1-yl)methyl]-1,1-dioxo-1,2-thiazole-4-carboxylic acid
SMILESCN1CCN(CC2=C(C(=O)O)C=NS2(=O)=O)CC1
InChIInChI=1S/C10H15N3O4S/c1-12-2-4-13(5-3-12)7-9-8(10(14)15)6-11-18(9,16)17/h6H,2-5,7H2,1H3,(H,14,15)
InChIKeyKFOCBMADMJEXHZ-UHFFFAOYSA-N
XLogP-1.01
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 5-1.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(4-methylpiperazin-1-yl)methyl]-1,1-dioxo-1,2-thiazole-4-carboxylic acid with MolForge

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Related Compounds

5-(ethylaminomethyl)-1,1-dioxo-1,2-thiazole-4-carboxylic acid
CID 117217573
3,5-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 91299559
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 61397847
2-[(4-methylpiperazin-1-yl)methyl]-1H-imidazole-5-carboxylic acid
CID 117187185
1-benzyl-4-methylpiperazine;methanamine
CID 174694163
1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]imidazole-4-carboxylic acid
CID 117187566
1-benzyl-4-methylpiperazine;formic acid
CID 54605116
5-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-ylimidazole-2-carboxylic acid
CID 117193213
2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]acetic acid
CID 105345632
3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 23145848
methyl 6-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate
CID 59290933

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylpiperazin-1-yl)methyl]-1,1-dioxo-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(4-methylpiperazin-1-yl)methyl]-1,1-dioxo-1,2-thiazole-4-carboxylic acid (CID 117217516) is 5-[(4-methylpiperazin-1-yl)methyl]-1,1-dioxo-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4-methylpiperazin-1-yl)methyl]-1,1-dioxo-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(4-methylpiperazin-1-yl)methyl]-1,1-dioxo-1,2-thiazole-4-carboxylic acid is CN1CCN(CC2=C(C(=O)O)C=NS2(=O)=O)CC1.
What is the InChIKey of 5-[(4-methylpiperazin-1-yl)methyl]-1,1-dioxo-1,2-thiazole-4-carboxylic acid?
The InChIKey is KFOCBMADMJEXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4S/c1-12-2-4-13(5-3-12)7-9-8(10(14)15)6-11-18(9,16)17/h6H,2-5,7H2,1H3,(H,14,15).
What are the key properties of 5-[(4-methylpiperazin-1-yl)methyl]-1,1-dioxo-1,2-thiazole-4-carboxylic acid?
5-[(4-methylpiperazin-1-yl)methyl]-1,1-dioxo-1,2-thiazole-4-carboxylic acid has a molecular weight of 273.31 g/mol, XLogP of -1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylpiperazin-1-yl)methyl]-1,1-dioxo-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 117217516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).