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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 58215267
3-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 25044262
4-[3-(2-bromoacetyl)phenyl]-2-tert-butylpiperazine-1-carboxylic acid
CID 172849087
4-[(3S)-4-[(2S)-2-(4-fluoro-1H-indol-3-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 89404213
4-(3-methylpiperazin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59466120
3-(ethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 114263537
4-[(3S)-4-[(2S)-2-(7-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 158239157
4-[3-methyl-4-[2-(5-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 89403970
azane;4-[3-methyl-4-[2-(3-methylindol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 159577414
2-chloro-5-(1,3-thiazol-2-ylsulfamoyl)benzoic acid
CID 28536256
4-[(3S)-4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 160544243
4-[(3S)-4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]-3-(hydroxymethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 158028402

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).