6-chloro-4-(1,3-thiazol-5-ylmethyl)-1,4-oxazepane

C9H13ClN2OS — CID 130943461

IUPAC6-chloro-4-(1,3-thiazol-5-ylmethyl)-1,4-oxazepane
SMILESClC1COCCN(Cc2cncs2)C1
InChIInChI=1S/C9H13ClN2OS/c10-8-4-12(1-2-13-6-8)5-9-3-11-7-14-9/h3,7-8H,1-2,4-6H2
InChIKeyVLWHEIALCANMFK-UHFFFAOYSA-N
MW232.74 g/mol
LogP1.58
Rot. Bonds2

About 6-chloro-4-(1,3-thiazol-5-ylmethyl)-1,4-oxazepane

6-chloro-4-(1,3-thiazol-5-ylmethyl)-1,4-oxazepane (PubChem CID 130943461) has the molecular formula C9H13ClN2OS and a molecular weight of 232.74 g/mol. Its IUPAC name is 6-chloro-4-(1,3-thiazol-5-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name6-chloro-4-(1,3-thiazol-5-ylmethyl)-1,4-oxazepane
PubChem CID130943461
Molecular FormulaC9H13ClN2OS
Molecular Weight232.74 g/mol
Exact Mass232.04
IUPAC Name6-chloro-4-(1,3-thiazol-5-ylmethyl)-1,4-oxazepane
SMILESClC1COCCN(Cc2cncs2)C1
InChIInChI=1S/C9H13ClN2OS/c10-8-4-12(1-2-13-6-8)5-9-3-11-7-14-9/h3,7-8H,1-2,4-6H2
InChIKeyVLWHEIALCANMFK-UHFFFAOYSA-N
XLogP1.58
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.74
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-chloro-4-(1,3-thiazol-5-ylmethyl)-1,4-oxazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(1,3-thiazol-5-ylmethyl)-1,4-oxazepane?
The IUPAC name of 6-chloro-4-(1,3-thiazol-5-ylmethyl)-1,4-oxazepane (CID 130943461) is 6-chloro-4-(1,3-thiazol-5-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for 6-chloro-4-(1,3-thiazol-5-ylmethyl)-1,4-oxazepane?
The canonical SMILES for 6-chloro-4-(1,3-thiazol-5-ylmethyl)-1,4-oxazepane is ClC1COCCN(Cc2cncs2)C1.
What is the InChIKey of 6-chloro-4-(1,3-thiazol-5-ylmethyl)-1,4-oxazepane?
The InChIKey is VLWHEIALCANMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2OS/c10-8-4-12(1-2-13-6-8)5-9-3-11-7-14-9/h3,7-8H,1-2,4-6H2.
What are the key properties of 6-chloro-4-(1,3-thiazol-5-ylmethyl)-1,4-oxazepane?
6-chloro-4-(1,3-thiazol-5-ylmethyl)-1,4-oxazepane has a molecular weight of 232.74 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(1,3-thiazol-5-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 130943461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).