5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid

C13H19N3O4S — CID 134518943

IUPAC5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc(C(=O)O)s2)CC1
InChIInChI=1S/C13H19N3O4S/c1-13(2,3)20-12(19)16-6-4-15(5-7-16)9-8-14-10(21-9)11(17)18/h8H,4-7H2,1-3H3,(H,17,18)
InChIKeyHMKPMAHAHGFJOE-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.90
Rot. Bonds2

About 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid

5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid (PubChem CID 134518943) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid
PubChem CID134518943
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc(C(=O)O)s2)CC1
InChIInChI=1S/C13H19N3O4S/c1-13(2,3)20-12(19)16-6-4-15(5-7-16)9-8-14-10(21-9)11(17)18/h8H,4-7H2,1-3H3,(H,17,18)
InChIKeyHMKPMAHAHGFJOE-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 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid (CID 134518943) is 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2cnc(C(=O)O)s2)CC1.
What is the InChIKey of 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is HMKPMAHAHGFJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-13(2,3)20-12(19)16-6-4-15(5-7-16)9-8-14-10(21-9)11(17)18/h8H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid?
5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-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 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 134518943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).