2-(3,4-dimethylpiperazin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid

C13H21N3O2S — CID 79393192

IUPAC2-(3,4-dimethylpiperazin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)c1nc(N2CCN(C)C(C)C2)sc1C(=O)O
InChIInChI=1S/C13H21N3O2S/c1-8(2)10-11(12(17)18)19-13(14-10)16-6-5-15(4)9(3)7-16/h8-9H,5-7H2,1-4H3,(H,17,18)
InChIKeyHJKHCALVXCSRQV-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.11
Rot. Bonds3

About 2-(3,4-dimethylpiperazin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid

2-(3,4-dimethylpiperazin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 79393192) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-(3,4-dimethylpiperazin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dimethylpiperazin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
PubChem CID79393192
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name2-(3,4-dimethylpiperazin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)c1nc(N2CCN(C)C(C)C2)sc1C(=O)O
InChIInChI=1S/C13H21N3O2S/c1-8(2)10-11(12(17)18)19-13(14-10)16-6-5-15(4)9(3)7-16/h8-9H,5-7H2,1-4H3,(H,17,18)
InChIKeyHJKHCALVXCSRQV-UHFFFAOYSA-N
XLogP2.11
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylpiperazin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(3,4-dimethylpiperazin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid (CID 79393192) is 2-(3,4-dimethylpiperazin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(3,4-dimethylpiperazin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(3,4-dimethylpiperazin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid is CC(C)c1nc(N2CCN(C)C(C)C2)sc1C(=O)O.
What is the InChIKey of 2-(3,4-dimethylpiperazin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is HJKHCALVXCSRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-8(2)10-11(12(17)18)19-13(14-10)16-6-5-15(4)9(3)7-16/h8-9H,5-7H2,1-4H3,(H,17,18).
What are the key properties of 2-(3,4-dimethylpiperazin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
2-(3,4-dimethylpiperazin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 283.40 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylpiperazin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 79393192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).