4-(4-chloro-1,3-thiazol-2-yl)-3-methyl-1,4-oxazepane

C9H13ClN2OS — CID 130804649

IUPAC4-(4-chloro-1,3-thiazol-2-yl)-3-methyl-1,4-oxazepane
SMILESCC1COCCCN1c1nc(Cl)cs1
InChIInChI=1S/C9H13ClN2OS/c1-7-5-13-4-2-3-12(7)9-11-8(10)6-14-9/h6-7H,2-5H2,1H3
InChIKeyQENJOZVZPFZRDI-UHFFFAOYSA-N
MW232.74 g/mol
LogP2.41
Rot. Bonds1

About 4-(4-chloro-1,3-thiazol-2-yl)-3-methyl-1,4-oxazepane

4-(4-chloro-1,3-thiazol-2-yl)-3-methyl-1,4-oxazepane (PubChem CID 130804649) has the molecular formula C9H13ClN2OS and a molecular weight of 232.74 g/mol. Its IUPAC name is 4-(4-chloro-1,3-thiazol-2-yl)-3-methyl-1,4-oxazepane.

Molecular Properties

Compound Name4-(4-chloro-1,3-thiazol-2-yl)-3-methyl-1,4-oxazepane
PubChem CID130804649
Molecular FormulaC9H13ClN2OS
Molecular Weight232.74 g/mol
Exact Mass232.04
IUPAC Name4-(4-chloro-1,3-thiazol-2-yl)-3-methyl-1,4-oxazepane
SMILESCC1COCCCN1c1nc(Cl)cs1
InChIInChI=1S/C9H13ClN2OS/c1-7-5-13-4-2-3-12(7)9-11-8(10)6-14-9/h6-7H,2-5H2,1H3
InChIKeyQENJOZVZPFZRDI-UHFFFAOYSA-N
XLogP2.41
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.74
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chloro-1,3-thiazol-2-yl)-3-ethylmorpholine
CID 83157051
methyl 4-(4-chloro-1,3-thiazol-2-yl)morpholine-3-carboxylate
CID 104775148
2-methyl-2-[2-(3-methylmorpholin-4-yl)-1,3-thiazol-4-yl]propanoic acid
CID 113369909
1-[1-(4-chloro-1,3-thiazol-2-yl)pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 83155383
1-(4-chloro-1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 83152836
2-(azepan-1-yl)-4-chloro-1,3-thiazole
CID 83155585
2-[1-(4-chloro-1,3-thiazol-2-yl)piperidin-2-yl]ethanamine
CID 83155436
1-(4-chloro-1,3-thiazol-2-yl)piperidine-2-carboxamide
CID 83155605
3-methyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)morpholine
CID 130685662
4-[4-chloro-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3-methylmorpholine
CID 139520999
4-chloro-2-(3,4-dimethylpiperazin-1-yl)-1,3-thiazole
CID 83155623
4-(6-chloropyrazin-2-yl)-3-methylmorpholine
CID 61360365

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-1,3-thiazol-2-yl)-3-methyl-1,4-oxazepane?
The IUPAC name of 4-(4-chloro-1,3-thiazol-2-yl)-3-methyl-1,4-oxazepane (CID 130804649) is 4-(4-chloro-1,3-thiazol-2-yl)-3-methyl-1,4-oxazepane.
What is the SMILES notation for 4-(4-chloro-1,3-thiazol-2-yl)-3-methyl-1,4-oxazepane?
The canonical SMILES for 4-(4-chloro-1,3-thiazol-2-yl)-3-methyl-1,4-oxazepane is CC1COCCCN1c1nc(Cl)cs1.
What is the InChIKey of 4-(4-chloro-1,3-thiazol-2-yl)-3-methyl-1,4-oxazepane?
The InChIKey is QENJOZVZPFZRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2OS/c1-7-5-13-4-2-3-12(7)9-11-8(10)6-14-9/h6-7H,2-5H2,1H3.
What are the key properties of 4-(4-chloro-1,3-thiazol-2-yl)-3-methyl-1,4-oxazepane?
4-(4-chloro-1,3-thiazol-2-yl)-3-methyl-1,4-oxazepane has a molecular weight of 232.74 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-1,3-thiazol-2-yl)-3-methyl-1,4-oxazepane is sourced from PubChem (CID 130804649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).