2-tert-butyl-4-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]piperazine-1-carboxylic acid

C18H24N4O4S2 — CID 87261593

IUPAC2-tert-butyl-4-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(c2cccc(S(=O)(=O)Nc3nccs3)c2)CCN1C(=O)O
InChIInChI=1S/C18H24N4O4S2/c1-18(2,3)15-12-21(8-9-22(15)17(23)24)13-5-4-6-14(11-13)28(25,26)20-16-19-7-10-27-16/h4-7,10-11,15H,8-9,12H2,1-3H3,(H,19,20)(H,23,24)
InChIKeyASMVQCVHSQCNKX-UHFFFAOYSA-N
MW424.55 g/mol
LogP3.16
Rot. Bonds4

About 2-tert-butyl-4-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]piperazine-1-carboxylic acid

2-tert-butyl-4-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]piperazine-1-carboxylic acid (PubChem CID 87261593) has the molecular formula C18H24N4O4S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-tert-butyl-4-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]piperazine-1-carboxylic acid
PubChem CID87261593
Molecular FormulaC18H24N4O4S2
Molecular Weight424.55 g/mol
Exact Mass424.12
IUPAC Name2-tert-butyl-4-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(c2cccc(S(=O)(=O)Nc3nccs3)c2)CCN1C(=O)O
InChIInChI=1S/C18H24N4O4S2/c1-18(2,3)15-12-21(8-9-22(15)17(23)24)13-5-4-6-14(11-13)28(25,26)20-16-19-7-10-27-16/h4-7,10-11,15H,8-9,12H2,1-3H3,(H,19,20)(H,23,24)
InChIKeyASMVQCVHSQCNKX-UHFFFAOYSA-N
XLogP3.16
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]piperazine-1-carboxylic acid (CID 87261593) is 2-tert-butyl-4-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]piperazine-1-carboxylic acid is CC(C)(C)C1CN(c2cccc(S(=O)(=O)Nc3nccs3)c2)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]piperazine-1-carboxylic acid?
The InChIKey is ASMVQCVHSQCNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S2/c1-18(2,3)15-12-21(8-9-22(15)17(23)24)13-5-4-6-14(11-13)28(25,26)20-16-19-7-10-27-16/h4-7,10-11,15H,8-9,12H2,1-3H3,(H,19,20)(H,23,24).
What are the key properties of 2-tert-butyl-4-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]piperazine-1-carboxylic acid?
2-tert-butyl-4-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]piperazine-1-carboxylic acid has a molecular weight of 424.55 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 87261593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).