4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-1,4-oxazepane

C8H12ClN3OS — CID 80610681

IUPAC4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-1,4-oxazepane
SMILESClc1nnc(CN2CCCOCC2)s1
InChIInChI=1S/C8H12ClN3OS/c9-8-11-10-7(14-8)6-12-2-1-4-13-5-3-12/h1-6H2
InChIKeyHGCJLBPANJNWSG-UHFFFAOYSA-N
MW233.72 g/mol
LogP1.41
Rot. Bonds2

About 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-1,4-oxazepane

4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-1,4-oxazepane (PubChem CID 80610681) has the molecular formula C8H12ClN3OS and a molecular weight of 233.72 g/mol. Its IUPAC name is 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-1,4-oxazepane
PubChem CID80610681
Molecular FormulaC8H12ClN3OS
Molecular Weight233.72 g/mol
Exact Mass233.04
IUPAC Name4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-1,4-oxazepane
SMILESClc1nnc(CN2CCCOCC2)s1
InChIInChI=1S/C8H12ClN3OS/c9-8-11-10-7(14-8)6-12-2-1-4-13-5-3-12/h1-6H2
InChIKeyHGCJLBPANJNWSG-UHFFFAOYSA-N
XLogP1.41
TPSA38.25 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 ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-1,4-oxazepane?
The IUPAC name of 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-1,4-oxazepane (CID 80610681) is 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-1,4-oxazepane.
What is the SMILES notation for 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-1,4-oxazepane?
The canonical SMILES for 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-1,4-oxazepane is Clc1nnc(CN2CCCOCC2)s1.
What is the InChIKey of 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-1,4-oxazepane?
The InChIKey is HGCJLBPANJNWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3OS/c9-8-11-10-7(14-8)6-12-2-1-4-13-5-3-12/h1-6H2.
What are the key properties of 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-1,4-oxazepane?
4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-1,4-oxazepane has a molecular weight of 233.72 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-1,4-oxazepane is sourced from PubChem (CID 80610681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).