6-methyl-2-piperidin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine;trihydrobromide

C13H24Br3N3S — CID 19969928

IUPAC6-methyl-2-piperidin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine;trihydrobromide
SMILESBr.Br.Br.CN1CCc2nc(C3CCNCC3)sc2CC1
InChIInChI=1S/C13H21N3S.3BrH/c1-16-8-4-11-12(5-9-16)17-13(15-11)10-2-6-14-7-3-10;;;/h10,14H,2-9H2,1H3;3*1H
InChIKeyODNUGDMULMEJEX-UHFFFAOYSA-N
MW494.14 g/mol
LogP3.37
Rot. Bonds1

About 6-methyl-2-piperidin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine;trihydrobromide

6-methyl-2-piperidin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine;trihydrobromide (PubChem CID 19969928) has the molecular formula C13H24Br3N3S and a molecular weight of 494.14 g/mol. Its IUPAC name is 6-methyl-2-piperidin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine;trihydrobromide.

Molecular Properties

Compound Name6-methyl-2-piperidin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine;trihydrobromide
PubChem CID19969928
Molecular FormulaC13H24Br3N3S
Molecular Weight494.14 g/mol
Exact Mass490.92
IUPAC Name6-methyl-2-piperidin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine;trihydrobromide
SMILESBr.Br.Br.CN1CCc2nc(C3CCNCC3)sc2CC1
InChIInChI=1S/C13H21N3S.3BrH/c1-16-8-4-11-12(5-9-16)17-13(15-11)10-2-6-14-7-3-10;;;/h10,14H,2-9H2,1H3;3*1H
InChIKeyODNUGDMULMEJEX-UHFFFAOYSA-N
XLogP3.37
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.14
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-piperidin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine;trihydrobromide?
The IUPAC name of 6-methyl-2-piperidin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine;trihydrobromide (CID 19969928) is 6-methyl-2-piperidin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine;trihydrobromide.
What is the SMILES notation for 6-methyl-2-piperidin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine;trihydrobromide?
The canonical SMILES for 6-methyl-2-piperidin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine;trihydrobromide is Br.Br.Br.CN1CCc2nc(C3CCNCC3)sc2CC1.
What is the InChIKey of 6-methyl-2-piperidin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine;trihydrobromide?
The InChIKey is ODNUGDMULMEJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S.3BrH/c1-16-8-4-11-12(5-9-16)17-13(15-11)10-2-6-14-7-3-10;;;/h10,14H,2-9H2,1H3;3*1H.
What are the key properties of 6-methyl-2-piperidin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine;trihydrobromide?
6-methyl-2-piperidin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine;trihydrobromide has a molecular weight of 494.14 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-piperidin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine;trihydrobromide is sourced from PubChem (CID 19969928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).