2,4-dimethyl-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]azepine

C9H14N2S — CID 21139008

IUPAC2,4-dimethyl-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]azepine
SMILESCc1nc2c(s1)CCCCN2C
InChIInChI=1S/C9H14N2S/c1-7-10-9-8(12-7)5-3-4-6-11(9)2/h3-6H2,1-2H3
InChIKeyLISXCWUHKKRDLE-UHFFFAOYSA-N
MW182.29 g/mol
LogP2.22
Rot. Bonds

About 2,4-dimethyl-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]azepine

2,4-dimethyl-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]azepine (PubChem CID 21139008) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is 2,4-dimethyl-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]azepine.

Molecular Properties

Compound Name2,4-dimethyl-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]azepine
PubChem CID21139008
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name2,4-dimethyl-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]azepine
SMILESCc1nc2c(s1)CCCCN2C
InChIInChI=1S/C9H14N2S/c1-7-10-9-8(12-7)5-3-4-6-11(9)2/h3-6H2,1-2H3
InChIKeyLISXCWUHKKRDLE-UHFFFAOYSA-N
XLogP2.22
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]azepine?
The IUPAC name of 2,4-dimethyl-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]azepine (CID 21139008) is 2,4-dimethyl-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]azepine.
What is the SMILES notation for 2,4-dimethyl-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]azepine?
The canonical SMILES for 2,4-dimethyl-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]azepine is Cc1nc2c(s1)CCCCN2C.
What is the InChIKey of 2,4-dimethyl-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]azepine?
The InChIKey is LISXCWUHKKRDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c1-7-10-9-8(12-7)5-3-4-6-11(9)2/h3-6H2,1-2H3.
What are the key properties of 2,4-dimethyl-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]azepine?
2,4-dimethyl-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]azepine has a molecular weight of 182.29 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5,6,7,8-tetrahydro-[1,3]thiazolo[4,5-b]azepine is sourced from PubChem (CID 21139008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).