2-[(E)-2-(4-propan-2-yloxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine

C18H22N2OS — CID 15069489

IUPAC2-[(E)-2-(4-propan-2-yloxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine
SMILESCC(C)Oc1ccc(/C=C/c2nc3c(s2)NCCCC3)cc1
InChIInChI=1S/C18H22N2OS/c1-13(2)21-15-9-6-14(7-10-15)8-11-17-20-16-5-3-4-12-19-18(16)22-17/h6-11,13,19H,3-5,12H2,1-2H3/b11-8+
InChIKeyFRRZHDOZHCHMTQ-DHZHZOJOSA-N
MW314.45 g/mol
LogP4.85
Rot. Bonds4

About 2-[(E)-2-(4-propan-2-yloxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine

2-[(E)-2-(4-propan-2-yloxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine (PubChem CID 15069489) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 2-[(E)-2-(4-propan-2-yloxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine.

Molecular Properties

Compound Name2-[(E)-2-(4-propan-2-yloxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine
PubChem CID15069489
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name2-[(E)-2-(4-propan-2-yloxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine
SMILESCC(C)Oc1ccc(/C=C/c2nc3c(s2)NCCCC3)cc1
InChIInChI=1S/C18H22N2OS/c1-13(2)21-15-9-6-14(7-10-15)8-11-17-20-16-5-3-4-12-19-18(16)22-17/h6-11,13,19H,3-5,12H2,1-2H3/b11-8+
InChIKeyFRRZHDOZHCHMTQ-DHZHZOJOSA-N
XLogP4.85
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-propan-2-yloxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine?
The IUPAC name of 2-[(E)-2-(4-propan-2-yloxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine (CID 15069489) is 2-[(E)-2-(4-propan-2-yloxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine.
What is the SMILES notation for 2-[(E)-2-(4-propan-2-yloxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine?
The canonical SMILES for 2-[(E)-2-(4-propan-2-yloxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine is CC(C)Oc1ccc(/C=C/c2nc3c(s2)NCCCC3)cc1.
What is the InChIKey of 2-[(E)-2-(4-propan-2-yloxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine?
The InChIKey is FRRZHDOZHCHMTQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-13(2)21-15-9-6-14(7-10-15)8-11-17-20-16-5-3-4-12-19-18(16)22-17/h6-11,13,19H,3-5,12H2,1-2H3/b11-8+.
What are the key properties of 2-[(E)-2-(4-propan-2-yloxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine?
2-[(E)-2-(4-propan-2-yloxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine has a molecular weight of 314.45 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-propan-2-yloxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine is sourced from PubChem (CID 15069489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).