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'}

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Related Compounds

5-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 112644427
(2S)-2-(5-methylpyrazin-2-yl)-4-(1,3-thiazol-5-ylmethyl)morpholine
CID 124983883
5-[[3-(2-chloroethyl)piperidin-1-yl]methyl]-1,3-thiazole
CID 112644358
oxolan-3-yl-[4-(1,3-thiazol-5-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 137338980
(2S)-4-(1,3-thiazol-5-ylmethyl)piperazine-2-carboxylic acid
CID 97169264
1-[(2S)-2-methyl-4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]ethanone
CID 141277856
5-[(3-pyrimidin-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazole
CID 141207736
5-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole
CID 18738462
5-[[3-(difluoromethyl)azetidin-1-yl]methyl]-1,3-thiazole
CID 171326497
(2R)-4-(1,3-thiazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]morpholine
CID 124615184
1-[1-(1,3-thiazol-5-ylmethyl)pyrrolidin-3-yl]piperidin-4-amine
CID 112641611
5-[[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 172891886

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).