2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid

C13H19N3O4S — CID 59496772

IUPAC2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(C(=O)O)cs2)CC1
InChIInChI=1S/C13H19N3O4S/c1-13(2,3)20-12(19)16-6-4-15(5-7-16)11-14-9(8-21-11)10(17)18/h8H,4-7H2,1-3H3,(H,17,18)
InChIKeyFMSFMUBALWPCQM-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.90
Rot. Bonds2

About 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid

2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 59496772) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID59496772
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(C(=O)O)cs2)CC1
InChIInChI=1S/C13H19N3O4S/c1-13(2,3)20-12(19)16-6-4-15(5-7-16)11-14-9(8-21-11)10(17)18/h8H,4-7H2,1-3H3,(H,17,18)
InChIKeyFMSFMUBALWPCQM-UHFFFAOYSA-N
XLogP1.90
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid (CID 59496772) is 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2nc(C(=O)O)cs2)CC1.
What is the InChIKey of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is FMSFMUBALWPCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-13(2,3)20-12(19)16-6-4-15(5-7-16)11-14-9(8-21-11)10(17)18/h8H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 59496772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).