2-(oxan-4-yl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;hydrobromide

C12H19BrN2OS — CID 162325589

IUPAC2-(oxan-4-yl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;hydrobromide
SMILESBr.C1Cc2nc(C3CCOCC3)sc2CCN1
InChIInChI=1S/C12H18N2OS.BrH/c1-5-13-6-2-11-10(1)14-12(16-11)9-3-7-15-8-4-9;/h9,13H,1-8H2;1H
InChIKeyKSXLFTADKLTBIJ-UHFFFAOYSA-N
MW319.27 g/mol
LogP2.30
Rot. Bonds1

About 2-(oxan-4-yl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;hydrobromide

2-(oxan-4-yl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;hydrobromide (PubChem CID 162325589) has the molecular formula C12H19BrN2OS and a molecular weight of 319.27 g/mol. Its IUPAC name is 2-(oxan-4-yl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;hydrobromide.

Molecular Properties

Compound Name2-(oxan-4-yl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;hydrobromide
PubChem CID162325589
Molecular FormulaC12H19BrN2OS
Molecular Weight319.27 g/mol
Exact Mass318.04
IUPAC Name2-(oxan-4-yl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;hydrobromide
SMILESBr.C1Cc2nc(C3CCOCC3)sc2CCN1
InChIInChI=1S/C12H18N2OS.BrH/c1-5-13-6-2-11-10(1)14-12(16-11)9-3-7-15-8-4-9;/h9,13H,1-8H2;1H
InChIKeyKSXLFTADKLTBIJ-UHFFFAOYSA-N
XLogP2.30
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(oxan-4-yl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;hydrobromide with MolForge

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Related Compounds

6-methyl-2-piperidin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
CID 19969929
5-methyl-2-piperidin-4-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole
CID 96605170
4-(oxan-4-yl)-2-piperidin-4-yl-1,3-thiazole
CID 116965399
2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine
CID 112681683
N-methyl-2-(oxan-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 62386843
4-[[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)cyclohexanecarbonyl]amino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 67710397
methyl 4-[[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate
CID 19969930
2-[(2R)-pyrrolidin-2-yl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole
CID 42078499
ethane;(6S)-6-methyl-2-(oxan-4-yl)-7,8-dihydro-6H-cyclohepta[d][1,3]thiazole;propane
CID 166161399
2-(3-ethylcyclohexyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine
CID 65413627
2-piperidin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole
CID 62541413
4-(oxolan-3-yl)-2-piperidin-4-yl-1,3-thiazole
CID 104749815

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;hydrobromide?
The IUPAC name of 2-(oxan-4-yl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;hydrobromide (CID 162325589) is 2-(oxan-4-yl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;hydrobromide.
What is the SMILES notation for 2-(oxan-4-yl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;hydrobromide?
The canonical SMILES for 2-(oxan-4-yl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;hydrobromide is Br.C1Cc2nc(C3CCOCC3)sc2CCN1.
What is the InChIKey of 2-(oxan-4-yl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;hydrobromide?
The InChIKey is KSXLFTADKLTBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS.BrH/c1-5-13-6-2-11-10(1)14-12(16-11)9-3-7-15-8-4-9;/h9,13H,1-8H2;1H.
What are the key properties of 2-(oxan-4-yl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;hydrobromide?
2-(oxan-4-yl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;hydrobromide has a molecular weight of 319.27 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine;hydrobromide is sourced from PubChem (CID 162325589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).