2-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid

C11H18N4O2S — CID 80568507

IUPAC2-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid
SMILESCN1CCN(C)C(CNc2nc(C(=O)O)cs2)C1
InChIInChI=1S/C11H18N4O2S/c1-14-3-4-15(2)8(6-14)5-12-11-13-9(7-18-11)10(16)17/h7-8H,3-6H2,1-2H3,(H,12,13)(H,16,17)
InChIKeyNEBYINMBPCACEC-UHFFFAOYSA-N
MW270.36 g/mol
LogP0.50
Rot. Bonds4

About 2-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid

2-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 80568507) has the molecular formula C11H18N4O2S and a molecular weight of 270.36 g/mol. Its IUPAC name is 2-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID80568507
Molecular FormulaC11H18N4O2S
Molecular Weight270.36 g/mol
Exact Mass270.12
IUPAC Name2-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid
SMILESCN1CCN(C)C(CNc2nc(C(=O)O)cs2)C1
InChIInChI=1S/C11H18N4O2S/c1-14-3-4-15(2)8(6-14)5-12-11-13-9(7-18-11)10(16)17/h7-8H,3-6H2,1-2H3,(H,12,13)(H,16,17)
InChIKeyNEBYINMBPCACEC-UHFFFAOYSA-N
XLogP0.50
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-thiazol-4-yl]acetate
CID 80576298
2-[(3-hydroxycyclobutyl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 130925805
N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-1,2,4-thiadiazol-5-amine
CID 65274333
methyl 2-[(1-methylpiperidin-3-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 113306855
5-N-[(1,4-dimethylpiperazin-2-yl)methyl]-1,2,4-thiadiazole-3,5-diamine
CID 66278571
ethyl 2-[(1,4-dimethylpiperazin-2-yl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 116526911
2-[(1,4-dimethylpiperazin-2-yl)methylamino]-4-methylpyrimidine-5-carboxylic acid
CID 83182057
N-[(1,4-dimethylpiperazin-2-yl)methyl]-4,6-dimethylpyrimidin-2-amine
CID 63899169
5-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-dimethylpyrazole-4-carboxylic acid
CID 63897507
3-chloro-N-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]thiophene-2-carboxamide
CID 129486680
N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-methyl-1,3-benzothiazol-2-amine
CID 63898413
4-bromo-N-[(1-methylpiperidin-2-yl)methyl]-1,3-thiazol-2-amine
CID 79400249

Frequently Asked Questions

What is the IUPAC name of 2-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid (CID 80568507) is 2-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid is CN1CCN(C)C(CNc2nc(C(=O)O)cs2)C1.
What is the InChIKey of 2-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is NEBYINMBPCACEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2S/c1-14-3-4-15(2)8(6-14)5-12-11-13-9(7-18-11)10(16)17/h7-8H,3-6H2,1-2H3,(H,12,13)(H,16,17).
What are the key properties of 2-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid?
2-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 270.36 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 80568507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).