2-(chloromethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole

C8H12ClN3OS — CID 106957413

IUPAC2-(chloromethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole
SMILESClCc1nnc(N2CCCSCC2)o1
InChIInChI=1S/C8H12ClN3OS/c9-6-7-10-11-8(13-7)12-2-1-4-14-5-3-12/h1-6H2
InChIKeySJAOJXHGSDRTLL-UHFFFAOYSA-N
MW233.72 g/mol
LogP1.75
Rot. Bonds2

About 2-(chloromethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole

2-(chloromethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole (PubChem CID 106957413) has the molecular formula C8H12ClN3OS and a molecular weight of 233.72 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole
PubChem CID106957413
Molecular FormulaC8H12ClN3OS
Molecular Weight233.72 g/mol
Exact Mass233.04
IUPAC Name2-(chloromethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole
SMILESClCc1nnc(N2CCCSCC2)o1
InChIInChI=1S/C8H12ClN3OS/c9-6-7-10-11-8(13-7)12-2-1-4-14-5-3-12/h1-6H2
InChIKeySJAOJXHGSDRTLL-UHFFFAOYSA-N
XLogP1.75
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.72
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(Difluoromethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole
CID 128504503
4-[5-(2-Chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazepane 1,1-dioxide
CID 105565391
4-[5-(1-Chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazepane 1,1-dioxide
CID 105565392
4-[5-(Chloromethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazepane 1,1-dioxide
CID 105565393
5-(chloromethyl)-N-methyl-N-(thiolan-3-yl)-1,3,4-oxadiazol-2-amine
CID 106956609
5-(1-chloroethyl)-N-methyl-N-(thiolan-3-yl)-1,3,4-oxadiazol-2-amine
CID 106956610
2-(1-Chloroethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole
CID 106957414
2-(2-Chloroethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole
CID 106957415
2-(Chloromethyl)-5-(3-methylthiomorpholin-4-yl)-1,3,4-oxadiazole
CID 106957801
2-(1-Chloroethyl)-5-(3-methylthiomorpholin-4-yl)-1,3,4-oxadiazole
CID 106957802
2-(Chloromethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole
CID 106957830
2-(1-Chloroethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole
CID 106957831

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(chloromethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole (CID 106957413) is 2-(chloromethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(chloromethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole is ClCc1nnc(N2CCCSCC2)o1.
What is the InChIKey of 2-(chloromethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole?
The InChIKey is SJAOJXHGSDRTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3OS/c9-6-7-10-11-8(13-7)12-2-1-4-14-5-3-12/h1-6H2.
What are the key properties of 2-(chloromethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole?
2-(chloromethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole has a molecular weight of 233.72 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(1,4-thiazepan-4-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 106957413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).