2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine

C8H12N2S — CID 22620750

IUPAC2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine
SMILESCc1nc2c(s1)CCNCC2
InChIInChI=1S/C8H12N2S/c1-6-10-7-2-4-9-5-3-8(7)11-6/h9H,2-5H2,1H3
InChIKeyIJOXCYHYKMSECI-UHFFFAOYSA-N
MW168.26 g/mol
LogP1.14
Rot. Bonds

About 2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine

2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine (PubChem CID 22620750) has the molecular formula C8H12N2S and a molecular weight of 168.26 g/mol. Its IUPAC name is 2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine.

Molecular Properties

Compound Name2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine
PubChem CID22620750
Molecular FormulaC8H12N2S
Molecular Weight168.26 g/mol
Exact Mass168.07
IUPAC Name2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine
SMILESCc1nc2c(s1)CCNCC2
InChIInChI=1S/C8H12N2S/c1-6-10-7-2-4-9-5-3-8(7)11-6/h9H,2-5H2,1H3
InChIKeyIJOXCYHYKMSECI-UHFFFAOYSA-N
XLogP1.14
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine?
The IUPAC name of 2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine (CID 22620750) is 2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine.
What is the SMILES notation for 2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine?
The canonical SMILES for 2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine is Cc1nc2c(s1)CCNCC2.
What is the InChIKey of 2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine?
The InChIKey is IJOXCYHYKMSECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S/c1-6-10-7-2-4-9-5-3-8(7)11-6/h9H,2-5H2,1H3.
What are the key properties of 2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine?
2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine has a molecular weight of 168.26 g/mol, XLogP of 1.14, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine is sourced from PubChem (CID 22620750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).