5-[(4-methylpiperazin-1-yl)methyl]-2-propyl-1,3-thiazole-4-carboxylic acid

C13H21N3O2S — CID 82069104

IUPAC5-[(4-methylpiperazin-1-yl)methyl]-2-propyl-1,3-thiazole-4-carboxylic acid
SMILESCCCc1nc(C(=O)O)c(CN2CCN(C)CC2)s1
InChIInChI=1S/C13H21N3O2S/c1-3-4-11-14-12(13(17)18)10(19-11)9-16-7-5-15(2)6-8-16/h3-9H2,1-2H3,(H,17,18)
InChIKeyKUSSFHOXXKLHRT-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.54
Rot. Bonds5

About 5-[(4-methylpiperazin-1-yl)methyl]-2-propyl-1,3-thiazole-4-carboxylic acid

5-[(4-methylpiperazin-1-yl)methyl]-2-propyl-1,3-thiazole-4-carboxylic acid (PubChem CID 82069104) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 5-[(4-methylpiperazin-1-yl)methyl]-2-propyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4-methylpiperazin-1-yl)methyl]-2-propyl-1,3-thiazole-4-carboxylic acid
PubChem CID82069104
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name5-[(4-methylpiperazin-1-yl)methyl]-2-propyl-1,3-thiazole-4-carboxylic acid
SMILESCCCc1nc(C(=O)O)c(CN2CCN(C)CC2)s1
InChIInChI=1S/C13H21N3O2S/c1-3-4-11-14-12(13(17)18)10(19-11)9-16-7-5-15(2)6-8-16/h3-9H2,1-2H3,(H,17,18)
InChIKeyKUSSFHOXXKLHRT-UHFFFAOYSA-N
XLogP1.54
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(piperazin-1-ylmethyl)-2-propyl-1,3-thiazole-4-carboxylic acid
CID 82069176
2-(2-methoxyethyl)-5-(piperidin-1-ylmethyl)-1,3-thiazole-4-carboxylic acid
CID 82069166
5-(diethylaminomethyl)-2-propyl-1,3-thiazole-4-carboxylic acid
CID 82069110
N-[[4-ethyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine
CID 82430785
2-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]acetic acid
CID 82124315
2-(2-aminoethyl)-5-ethyl-1,3-thiazole-4-carboxylic acid
CID 83531807
2-[4-cyclopropyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]acetic acid
CID 82437711
2-(2,4-dipropyl-1,3-thiazol-5-yl)acetic acid
CID 82431548
5-(4-methylcyclohexyl)-2-propyl-1,3-thiazole-4-carboxylic acid
CID 106510848
2-benzyl-5-propyl-1,3-thiazole-4-carboxylic acid
CID 117098907
2-[(4-ethylpiperazin-1-yl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 82227270
4-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole-5-carbohydrazide
CID 82430612

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylpiperazin-1-yl)methyl]-2-propyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(4-methylpiperazin-1-yl)methyl]-2-propyl-1,3-thiazole-4-carboxylic acid (CID 82069104) is 5-[(4-methylpiperazin-1-yl)methyl]-2-propyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4-methylpiperazin-1-yl)methyl]-2-propyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(4-methylpiperazin-1-yl)methyl]-2-propyl-1,3-thiazole-4-carboxylic acid is CCCc1nc(C(=O)O)c(CN2CCN(C)CC2)s1.
What is the InChIKey of 5-[(4-methylpiperazin-1-yl)methyl]-2-propyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is KUSSFHOXXKLHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-3-4-11-14-12(13(17)18)10(19-11)9-16-7-5-15(2)6-8-16/h3-9H2,1-2H3,(H,17,18).
What are the key properties of 5-[(4-methylpiperazin-1-yl)methyl]-2-propyl-1,3-thiazole-4-carboxylic acid?
5-[(4-methylpiperazin-1-yl)methyl]-2-propyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 283.40 g/mol, XLogP of 1.54, 5 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]-2-propyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 82069104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).