4-tert-butyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde

C13H21N3O3S2 — CID 63002785

IUPAC4-tert-butyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde
SMILESCC(C)(C)c1nc(N2CCN(S(C)(=O)=O)CC2)sc1C=O
InChIInChI=1S/C13H21N3O3S2/c1-13(2,3)11-10(9-17)20-12(14-11)15-5-7-16(8-6-15)21(4,18)19/h9H,5-8H2,1-4H3
InChIKeySCDXKDAHEKZLDL-UHFFFAOYSA-N
MW331.46 g/mol
LogP1.33
Rot. Bonds3

About 4-tert-butyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde

4-tert-butyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde (PubChem CID 63002785) has the molecular formula C13H21N3O3S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 4-tert-butyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-tert-butyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde
PubChem CID63002785
Molecular FormulaC13H21N3O3S2
Molecular Weight331.46 g/mol
Exact Mass331.10
IUPAC Name4-tert-butyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde
SMILESCC(C)(C)c1nc(N2CCN(S(C)(=O)=O)CC2)sc1C=O
InChIInChI=1S/C13H21N3O3S2/c1-13(2,3)11-10(9-17)20-12(14-11)15-5-7-16(8-6-15)21(4,18)19/h9H,5-8H2,1-4H3
InChIKeySCDXKDAHEKZLDL-UHFFFAOYSA-N
XLogP1.33
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-tert-butyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde (CID 63002785) is 4-tert-butyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-tert-butyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-tert-butyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde is CC(C)(C)c1nc(N2CCN(S(C)(=O)=O)CC2)sc1C=O.
What is the InChIKey of 4-tert-butyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is SCDXKDAHEKZLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S2/c1-13(2,3)11-10(9-17)20-12(14-11)15-5-7-16(8-6-15)21(4,18)19/h9H,5-8H2,1-4H3.
What are the key properties of 4-tert-butyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde?
4-tert-butyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 331.46 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 63002785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).