2-[2-(4-tert-butylpiperazin-1-yl)ethyl]-4-(chloromethyl)-1,3-thiazole

C14H24ClN3S — CID 61433252

IUPAC2-[2-(4-tert-butylpiperazin-1-yl)ethyl]-4-(chloromethyl)-1,3-thiazole
SMILESCC(C)(C)N1CCN(CCc2nc(CCl)cs2)CC1
InChIInChI=1S/C14H24ClN3S/c1-14(2,3)18-8-6-17(7-9-18)5-4-13-16-12(10-15)11-19-13/h11H,4-10H2,1-3H3
InChIKeyJGMOSJIJUDOHBC-UHFFFAOYSA-N
MW301.89 g/mol
LogP2.84
Rot. Bonds4

About 2-[2-(4-tert-butylpiperazin-1-yl)ethyl]-4-(chloromethyl)-1,3-thiazole

2-[2-(4-tert-butylpiperazin-1-yl)ethyl]-4-(chloromethyl)-1,3-thiazole (PubChem CID 61433252) has the molecular formula C14H24ClN3S and a molecular weight of 301.89 g/mol. Its IUPAC name is 2-[2-(4-tert-butylpiperazin-1-yl)ethyl]-4-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[2-(4-tert-butylpiperazin-1-yl)ethyl]-4-(chloromethyl)-1,3-thiazole
PubChem CID61433252
Molecular FormulaC14H24ClN3S
Molecular Weight301.89 g/mol
Exact Mass301.14
IUPAC Name2-[2-(4-tert-butylpiperazin-1-yl)ethyl]-4-(chloromethyl)-1,3-thiazole
SMILESCC(C)(C)N1CCN(CCc2nc(CCl)cs2)CC1
InChIInChI=1S/C14H24ClN3S/c1-14(2,3)18-8-6-17(7-9-18)5-4-13-16-12(10-15)11-19-13/h11H,4-10H2,1-3H3
InChIKeyJGMOSJIJUDOHBC-UHFFFAOYSA-N
XLogP2.84
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.89
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(4-tert-butylpiperazin-1-yl)ethyl]-4-(chloromethyl)-1,3-thiazole 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

4-(chloromethyl)-2-[3-(4-propylpiperazin-1-yl)propyl]-1,3-thiazole
CID 43320470
[1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]piperidin-4-yl]methanol
CID 43138386
4-(chloromethyl)-2-[2-[4-(methoxymethyl)piperidin-1-yl]ethyl]-1,3-thiazole
CID 63973702
4-(chloromethyl)-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]-1,3-thiazole
CID 62206798
2-[3-(azocan-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole
CID 43320490
4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]thiomorpholine
CID 43138391
4-(chloromethyl)-2-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-thiazole
CID 63153110
4-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-2,2-dimethylmorpholine
CID 43593130
1-[4-[(4-tert-butylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]-N-methylmethanamine
CID 62462682
2-[4-(4-butan-2-ylpiperazin-1-yl)butyl]-4-(chloromethyl)-1,3-thiazole
CID 62774435
4-(chloromethyl)-2-[3-(4,4-diethylpiperidin-1-yl)propyl]-1,3-thiazole
CID 63159007
4-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,4-diazepan-2-one
CID 65366352

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylpiperazin-1-yl)ethyl]-4-(chloromethyl)-1,3-thiazole?
The IUPAC name of 2-[2-(4-tert-butylpiperazin-1-yl)ethyl]-4-(chloromethyl)-1,3-thiazole (CID 61433252) is 2-[2-(4-tert-butylpiperazin-1-yl)ethyl]-4-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[2-(4-tert-butylpiperazin-1-yl)ethyl]-4-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 2-[2-(4-tert-butylpiperazin-1-yl)ethyl]-4-(chloromethyl)-1,3-thiazole is CC(C)(C)N1CCN(CCc2nc(CCl)cs2)CC1.
What is the InChIKey of 2-[2-(4-tert-butylpiperazin-1-yl)ethyl]-4-(chloromethyl)-1,3-thiazole?
The InChIKey is JGMOSJIJUDOHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClN3S/c1-14(2,3)18-8-6-17(7-9-18)5-4-13-16-12(10-15)11-19-13/h11H,4-10H2,1-3H3.
What are the key properties of 2-[2-(4-tert-butylpiperazin-1-yl)ethyl]-4-(chloromethyl)-1,3-thiazole?
2-[2-(4-tert-butylpiperazin-1-yl)ethyl]-4-(chloromethyl)-1,3-thiazole has a molecular weight of 301.89 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylpiperazin-1-yl)ethyl]-4-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 61433252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).