5-(chloromethyl)-6-(4-methylazepan-1-yl)imidazo[2,1-b][1,3]thiazole

C13H18ClN3S — CID 63623554

IUPAC5-(chloromethyl)-6-(4-methylazepan-1-yl)imidazo[2,1-b][1,3]thiazole
SMILESCC1CCCN(c2nc3sccn3c2CCl)CC1
InChIInChI=1S/C13H18ClN3S/c1-10-3-2-5-16(6-4-10)12-11(9-14)17-7-8-18-13(17)15-12/h7-8,10H,2-6,9H2,1H3
InChIKeyNQNDUELWODCERU-UHFFFAOYSA-N
MW283.83 g/mol
LogP3.76
Rot. Bonds2

About 5-(chloromethyl)-6-(4-methylazepan-1-yl)imidazo[2,1-b][1,3]thiazole

5-(chloromethyl)-6-(4-methylazepan-1-yl)imidazo[2,1-b][1,3]thiazole (PubChem CID 63623554) has the molecular formula C13H18ClN3S and a molecular weight of 283.83 g/mol. Its IUPAC name is 5-(chloromethyl)-6-(4-methylazepan-1-yl)imidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name5-(chloromethyl)-6-(4-methylazepan-1-yl)imidazo[2,1-b][1,3]thiazole
PubChem CID63623554
Molecular FormulaC13H18ClN3S
Molecular Weight283.83 g/mol
Exact Mass283.09
IUPAC Name5-(chloromethyl)-6-(4-methylazepan-1-yl)imidazo[2,1-b][1,3]thiazole
SMILESCC1CCCN(c2nc3sccn3c2CCl)CC1
InChIInChI=1S/C13H18ClN3S/c1-10-3-2-5-16(6-4-10)12-11(9-14)17-7-8-18-13(17)15-12/h7-8,10H,2-6,9H2,1H3
InChIKeyNQNDUELWODCERU-UHFFFAOYSA-N
XLogP3.76
TPSA20.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.83
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-6-(4-methylazepan-1-yl)imidazo[2,1-b][1,3]thiazole?
The IUPAC name of 5-(chloromethyl)-6-(4-methylazepan-1-yl)imidazo[2,1-b][1,3]thiazole (CID 63623554) is 5-(chloromethyl)-6-(4-methylazepan-1-yl)imidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for 5-(chloromethyl)-6-(4-methylazepan-1-yl)imidazo[2,1-b][1,3]thiazole?
The canonical SMILES for 5-(chloromethyl)-6-(4-methylazepan-1-yl)imidazo[2,1-b][1,3]thiazole is CC1CCCN(c2nc3sccn3c2CCl)CC1.
What is the InChIKey of 5-(chloromethyl)-6-(4-methylazepan-1-yl)imidazo[2,1-b][1,3]thiazole?
The InChIKey is NQNDUELWODCERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3S/c1-10-3-2-5-16(6-4-10)12-11(9-14)17-7-8-18-13(17)15-12/h7-8,10H,2-6,9H2,1H3.
What are the key properties of 5-(chloromethyl)-6-(4-methylazepan-1-yl)imidazo[2,1-b][1,3]thiazole?
5-(chloromethyl)-6-(4-methylazepan-1-yl)imidazo[2,1-b][1,3]thiazole has a molecular weight of 283.83 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-6-(4-methylazepan-1-yl)imidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 63623554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).