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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Related Compounds

4-tert-butyl-2-(3,5-dimethylpiperidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 62765410
4-tert-butyl-2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carbaldehyde
CID 63513238
4-tert-butyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 63513748
(E)-3-(4-tert-butyl-2-morpholin-4-yl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 82439737
4-tert-butyl-2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3-thiazole-5-carbaldehyde
CID 62765939
[2-(4-methylsulfonylpiperazin-1-yl)-4-propyl-1,3-thiazol-5-yl]methanamine
CID 63002607
2-(4-tert-butylpiperidin-1-yl)-4-propyl-1,3-thiazole-5-carbaldehyde
CID 63514260
4-propan-2-yl-2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 79393172
6-ethyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzothiazole
CID 108781505
4-ethyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carbaldehyde
CID 62969689
4-[5-chloro-2-(4-methylsulfonylpiperazin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine
CID 86630079
2-tert-butyl-4-chloro-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine
CID 80947034

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).