3-[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)piperazin-1-yl]sulfonylbenzoic acid

C16H16N4O4S2 — CID 146132975

IUPAC3-[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)piperazin-1-yl]sulfonylbenzoic acid
SMILESCc1nsc(N2CCN(S(=O)(=O)c3cccc(C(=O)O)c3)CC2)c1C#N
InChIInChI=1S/C16H16N4O4S2/c1-11-14(10-17)15(25-18-11)19-5-7-20(8-6-19)26(23,24)13-4-2-3-12(9-13)16(21)22/h2-4,9H,5-8H2,1H3,(H,21,22)
InChIKeyKXPOUQMLMXVMOG-UHFFFAOYSA-N
MW392.46 g/mol
LogP1.53
Rot. Bonds4

About 3-[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)piperazin-1-yl]sulfonylbenzoic acid

3-[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)piperazin-1-yl]sulfonylbenzoic acid (PubChem CID 146132975) has the molecular formula C16H16N4O4S2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)piperazin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)piperazin-1-yl]sulfonylbenzoic acid
PubChem CID146132975
Molecular FormulaC16H16N4O4S2
Molecular Weight392.46 g/mol
Exact Mass392.06
IUPAC Name3-[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)piperazin-1-yl]sulfonylbenzoic acid
SMILESCc1nsc(N2CCN(S(=O)(=O)c3cccc(C(=O)O)c3)CC2)c1C#N
InChIInChI=1S/C16H16N4O4S2/c1-11-14(10-17)15(25-18-11)19-5-7-20(8-6-19)26(23,24)13-4-2-3-12(9-13)16(21)22/h2-4,9H,5-8H2,1H3,(H,21,22)
InChIKeyKXPOUQMLMXVMOG-UHFFFAOYSA-N
XLogP1.53
TPSA114.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)piperazin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 3-[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)piperazin-1-yl]sulfonylbenzoic acid (CID 146132975) is 3-[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)piperazin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 3-[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)piperazin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 3-[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)piperazin-1-yl]sulfonylbenzoic acid is Cc1nsc(N2CCN(S(=O)(=O)c3cccc(C(=O)O)c3)CC2)c1C#N.
What is the InChIKey of 3-[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)piperazin-1-yl]sulfonylbenzoic acid?
The InChIKey is KXPOUQMLMXVMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4S2/c1-11-14(10-17)15(25-18-11)19-5-7-20(8-6-19)26(23,24)13-4-2-3-12(9-13)16(21)22/h2-4,9H,5-8H2,1H3,(H,21,22).
What are the key properties of 3-[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)piperazin-1-yl]sulfonylbenzoic acid?
3-[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)piperazin-1-yl]sulfonylbenzoic acid has a molecular weight of 392.46 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyano-3-methyl-1,2-thiazol-5-yl)piperazin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 146132975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).