2-[[(4-methylpiperazine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid

C11H16N4O3S — CID 66379762

IUPAC2-[[(4-methylpiperazine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCN1CCN(C(=O)NCc2nc(C(=O)O)cs2)CC1
InChIInChI=1S/C11H16N4O3S/c1-14-2-4-15(5-3-14)11(18)12-6-9-13-8(7-19-9)10(16)17/h7H,2-6H2,1H3,(H,12,18)(H,16,17)
InChIKeyAVQRWBATWWWVCF-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.30
Rot. Bonds3

About 2-[[(4-methylpiperazine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[(4-methylpiperazine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66379762) has the molecular formula C11H16N4O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-[[(4-methylpiperazine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(4-methylpiperazine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66379762
Molecular FormulaC11H16N4O3S
Molecular Weight284.34 g/mol
Exact Mass284.09
IUPAC Name2-[[(4-methylpiperazine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCN1CCN(C(=O)NCc2nc(C(=O)O)cs2)CC1
InChIInChI=1S/C11H16N4O3S/c1-14-2-4-15(5-3-14)11(18)12-6-9-13-8(7-19-9)10(16)17/h7H,2-6H2,1H3,(H,12,18)(H,16,17)
InChIKeyAVQRWBATWWWVCF-UHFFFAOYSA-N
XLogP0.30
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(4-ethylpiperazine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380157
2-[(1,4-oxazepane-4-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379791
2-[[(3-hydroxypyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379596
2-[[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 102962114
2-[[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 115965885
2-[[(3-methoxy-4-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 102962679
2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380661
2-[[(2,2-dimethylpyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380568
2-[(3-methylsulfonylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381246
2-[[(2-methylpyrazole-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379887
2-[2-(morpholine-4-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373497
2-[[(2-amino-2-methylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379345

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-methylpiperazine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(4-methylpiperazine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 66379762) is 2-[[(4-methylpiperazine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(4-methylpiperazine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(4-methylpiperazine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is CN1CCN(C(=O)NCc2nc(C(=O)O)cs2)CC1.
What is the InChIKey of 2-[[(4-methylpiperazine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is AVQRWBATWWWVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3S/c1-14-2-4-15(5-3-14)11(18)12-6-9-13-8(7-19-9)10(16)17/h7H,2-6H2,1H3,(H,12,18)(H,16,17).
What are the key properties of 2-[[(4-methylpiperazine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[(4-methylpiperazine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 284.34 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-methylpiperazine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66379762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).