2-[3-(azocan-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole

C14H23ClN2S — CID 43320490

IUPAC2-[3-(azocan-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole
SMILESClCc1csc(CCCN2CCCCCCC2)n1
InChIInChI=1S/C14H23ClN2S/c15-11-13-12-18-14(16-13)7-6-10-17-8-4-2-1-3-5-9-17/h12H,1-11H2
InChIKeyBNGODSJMZDWPCD-UHFFFAOYSA-N
MW286.87 g/mol
LogP4.08
Rot. Bonds5

About 2-[3-(azocan-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole

2-[3-(azocan-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole (PubChem CID 43320490) has the molecular formula C14H23ClN2S and a molecular weight of 286.87 g/mol. Its IUPAC name is 2-[3-(azocan-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[3-(azocan-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole
PubChem CID43320490
Molecular FormulaC14H23ClN2S
Molecular Weight286.87 g/mol
Exact Mass286.13
IUPAC Name2-[3-(azocan-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole
SMILESClCc1csc(CCCN2CCCCCCC2)n1
InChIInChI=1S/C14H23ClN2S/c15-11-13-12-18-14(16-13)7-6-10-17-8-4-2-1-3-5-9-17/h12H,1-11H2
InChIKeyBNGODSJMZDWPCD-UHFFFAOYSA-N
XLogP4.08
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.87
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-(azocan-1-yl)propyl]-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-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]thiomorpholine
CID 43138391
4-(chloromethyl)-2-[3-(4-propylpiperazin-1-yl)propyl]-1,3-thiazole
CID 43320470
4-(chloromethyl)-2-[3-(4,4-diethylpiperidin-1-yl)propyl]-1,3-thiazole
CID 63159007
2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propyl]-4-(chloromethyl)-1,3-thiazole
CID 113336000
2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]-4-(chloromethyl)-1,3-thiazole
CID 79943191
4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-7,7-dimethyl-1,4-thiazepane
CID 107457594
2-[4-(4-butan-2-ylpiperazin-1-yl)butyl]-4-(chloromethyl)-1,3-thiazole
CID 62774435
1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]azepan-2-one
CID 43138414
4-(chloromethyl)-2-[3-(2,3-dimethylpiperidin-1-yl)propyl]-1,3-thiazole
CID 62123594
2-[2-(4-tert-butylpiperazin-1-yl)ethyl]-4-(chloromethyl)-1,3-thiazole
CID 61433252
(2S,6R)-4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2,6-dimethylmorpholine
CID 104959751
4-(chloromethyl)-2-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-thiazole
CID 63153110

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azocan-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole?
The IUPAC name of 2-[3-(azocan-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole (CID 43320490) is 2-[3-(azocan-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[3-(azocan-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 2-[3-(azocan-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole is ClCc1csc(CCCN2CCCCCCC2)n1.
What is the InChIKey of 2-[3-(azocan-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole?
The InChIKey is BNGODSJMZDWPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2S/c15-11-13-12-18-14(16-13)7-6-10-17-8-4-2-1-3-5-9-17/h12H,1-11H2.
What are the key properties of 2-[3-(azocan-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole?
2-[3-(azocan-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole has a molecular weight of 286.87 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azocan-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 43320490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).