2-tert-butyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid

C15H23N3O3S — CID 69473891

IUPAC2-tert-butyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
SMILESCN1CCN(C(=O)Cc2nc(C(C)(C)C)sc2C(=O)O)CC1
InChIInChI=1S/C15H23N3O3S/c1-15(2,3)14-16-10(12(22-14)13(20)21)9-11(19)18-7-5-17(4)6-8-18/h5-9H2,1-4H3,(H,20,21)
InChIKeySFDDTJUHJOXBBZ-UHFFFAOYSA-N
MW325.43 g/mol
LogP1.46
Rot. Bonds3

About 2-tert-butyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid

2-tert-butyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 69473891) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is 2-tert-butyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
PubChem CID69473891
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Name2-tert-butyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid
SMILESCN1CCN(C(=O)Cc2nc(C(C)(C)C)sc2C(=O)O)CC1
InChIInChI=1S/C15H23N3O3S/c1-15(2,3)14-16-10(12(22-14)13(20)21)9-11(19)18-7-5-17(4)6-8-18/h5-9H2,1-4H3,(H,20,21)
InChIKeySFDDTJUHJOXBBZ-UHFFFAOYSA-N
XLogP1.46
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid (CID 69473891) is 2-tert-butyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid is CN1CCN(C(=O)Cc2nc(C(C)(C)C)sc2C(=O)O)CC1.
What is the InChIKey of 2-tert-butyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is SFDDTJUHJOXBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-15(2,3)14-16-10(12(22-14)13(20)21)9-11(19)18-7-5-17(4)6-8-18/h5-9H2,1-4H3,(H,20,21).
What are the key properties of 2-tert-butyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid?
2-tert-butyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 325.43 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 69473891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).