2-(4-benzylsulfonylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid

C15H17N3O4S2 — CID 90969521

IUPAC2-(4-benzylsulfonylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)s1
InChIInChI=1S/C15H17N3O4S2/c19-14(20)13-10-16-15(23-13)17-6-8-18(9-7-17)24(21,22)11-12-4-2-1-3-5-12/h1-5,10H,6-9,11H2,(H,19,20)
InChIKeyDJKOMYVAVRXXEU-UHFFFAOYSA-N
MW367.45 g/mol
LogP1.49
Rot. Bonds5

About 2-(4-benzylsulfonylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid

2-(4-benzylsulfonylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 90969521) has the molecular formula C15H17N3O4S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-(4-benzylsulfonylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-benzylsulfonylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID90969521
Molecular FormulaC15H17N3O4S2
Molecular Weight367.45 g/mol
Exact Mass367.07
IUPAC Name2-(4-benzylsulfonylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)s1
InChIInChI=1S/C15H17N3O4S2/c19-14(20)13-10-16-15(23-13)17-6-8-18(9-7-17)24(21,22)11-12-4-2-1-3-5-12/h1-5,10H,6-9,11H2,(H,19,20)
InChIKeyDJKOMYVAVRXXEU-UHFFFAOYSA-N
XLogP1.49
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(3-phenylpropanoyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 69343273
2-(4-benzylsulfonylpiperazin-1-yl)-5-cyclopropyl-1,3,4-thiadiazole
CID 71850455
5-(4-benzylsulfonylpiperazine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120684796
4-(4-benzylsulfonylpiperazin-1-yl)pyridine-2-carboxamide
CID 133313373
4-(4-benzylsulfonylpiperazin-1-yl)-6-(4-methylpiperazin-1-yl)pyrimidine
CID 56922983
4-(4-benzylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 9109711
2-[4-[2-[2-(pyrrolidin-1-ylmethyl)thiophen-3-yl]phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 69089474
hydroxylamine;2-[4-(4-thiophen-2-ylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 172709215
2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 62753823
2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 62775464
(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 9226953
2-[4-(hydroxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 71208660

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylsulfonylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(4-benzylsulfonylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid (CID 90969521) is 2-(4-benzylsulfonylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-benzylsulfonylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(4-benzylsulfonylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)s1.
What is the InChIKey of 2-(4-benzylsulfonylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is DJKOMYVAVRXXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S2/c19-14(20)13-10-16-15(23-13)17-6-8-18(9-7-17)24(21,22)11-12-4-2-1-3-5-12/h1-5,10H,6-9,11H2,(H,19,20).
What are the key properties of 2-(4-benzylsulfonylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid?
2-(4-benzylsulfonylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 367.45 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylsulfonylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 90969521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).