4-[5-(chloromethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-2-methyl-1,4-oxazepane

C12H16ClN3OS — CID 62972339

IUPAC4-[5-(chloromethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-2-methyl-1,4-oxazepane
SMILESCC1CN(c2nc3sccn3c2CCl)CCCO1
InChIInChI=1S/C12H16ClN3OS/c1-9-8-15(3-2-5-17-9)11-10(7-13)16-4-6-18-12(16)14-11/h4,6,9H,2-3,5,7-8H2,1H3
InChIKeyKXOAYIIMNAOUAZ-UHFFFAOYSA-N
MW285.80 g/mol
LogP2.75
Rot. Bonds2

About 4-[5-(chloromethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-2-methyl-1,4-oxazepane

4-[5-(chloromethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-2-methyl-1,4-oxazepane (PubChem CID 62972339) has the molecular formula C12H16ClN3OS and a molecular weight of 285.80 g/mol. Its IUPAC name is 4-[5-(chloromethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-2-methyl-1,4-oxazepane.

Molecular Properties

Compound Name4-[5-(chloromethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-2-methyl-1,4-oxazepane
PubChem CID62972339
Molecular FormulaC12H16ClN3OS
Molecular Weight285.80 g/mol
Exact Mass285.07
IUPAC Name4-[5-(chloromethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-2-methyl-1,4-oxazepane
SMILESCC1CN(c2nc3sccn3c2CCl)CCCO1
InChIInChI=1S/C12H16ClN3OS/c1-9-8-15(3-2-5-17-9)11-10(7-13)16-4-6-18-12(16)14-11/h4,6,9H,2-3,5,7-8H2,1H3
InChIKeyKXOAYIIMNAOUAZ-UHFFFAOYSA-N
XLogP2.75
TPSA29.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[5-(chloromethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-2-methyl-1,4-oxazepane?
The IUPAC name of 4-[5-(chloromethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-2-methyl-1,4-oxazepane (CID 62972339) is 4-[5-(chloromethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-2-methyl-1,4-oxazepane.
What is the SMILES notation for 4-[5-(chloromethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-2-methyl-1,4-oxazepane?
The canonical SMILES for 4-[5-(chloromethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-2-methyl-1,4-oxazepane is CC1CN(c2nc3sccn3c2CCl)CCCO1.
What is the InChIKey of 4-[5-(chloromethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-2-methyl-1,4-oxazepane?
The InChIKey is KXOAYIIMNAOUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3OS/c1-9-8-15(3-2-5-17-9)11-10(7-13)16-4-6-18-12(16)14-11/h4,6,9H,2-3,5,7-8H2,1H3.
What are the key properties of 4-[5-(chloromethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-2-methyl-1,4-oxazepane?
4-[5-(chloromethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-2-methyl-1,4-oxazepane has a molecular weight of 285.80 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(chloromethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-2-methyl-1,4-oxazepane is sourced from PubChem (CID 62972339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).