2-(1-methylimidazol-4-yl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine

C11H14N4S — CID 139829267

IUPAC2-(1-methylimidazol-4-yl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine
SMILESCn1cnc(-c2nc3c(s2)NCCCC3)c1
InChIInChI=1S/C11H14N4S/c1-15-6-9(13-7-15)11-14-8-4-2-3-5-12-10(8)16-11/h6-7,12H,2-5H2,1H3
InChIKeyAEQCBEWITFMBQD-UHFFFAOYSA-N
MW234.33 g/mol
LogP2.29
Rot. Bonds1

About 2-(1-methylimidazol-4-yl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine

2-(1-methylimidazol-4-yl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine (PubChem CID 139829267) has the molecular formula C11H14N4S and a molecular weight of 234.33 g/mol. Its IUPAC name is 2-(1-methylimidazol-4-yl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine.

Molecular Properties

Compound Name2-(1-methylimidazol-4-yl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine
PubChem CID139829267
Molecular FormulaC11H14N4S
Molecular Weight234.33 g/mol
Exact Mass234.09
IUPAC Name2-(1-methylimidazol-4-yl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine
SMILESCn1cnc(-c2nc3c(s2)NCCCC3)c1
InChIInChI=1S/C11H14N4S/c1-15-6-9(13-7-15)11-14-8-4-2-3-5-12-10(8)16-11/h6-7,12H,2-5H2,1H3
InChIKeyAEQCBEWITFMBQD-UHFFFAOYSA-N
XLogP2.29
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-4-yl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine?
The IUPAC name of 2-(1-methylimidazol-4-yl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine (CID 139829267) is 2-(1-methylimidazol-4-yl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine.
What is the SMILES notation for 2-(1-methylimidazol-4-yl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine?
The canonical SMILES for 2-(1-methylimidazol-4-yl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine is Cn1cnc(-c2nc3c(s2)NCCCC3)c1.
What is the InChIKey of 2-(1-methylimidazol-4-yl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine?
The InChIKey is AEQCBEWITFMBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S/c1-15-6-9(13-7-15)11-14-8-4-2-3-5-12-10(8)16-11/h6-7,12H,2-5H2,1H3.
What are the key properties of 2-(1-methylimidazol-4-yl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine?
2-(1-methylimidazol-4-yl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine has a molecular weight of 234.33 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-4-yl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine is sourced from PubChem (CID 139829267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).