1-[2-[4-(2-phenylethyl)phenyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepin-4-yl]ethanone

C23H24N2OS — CID 143616532

IUPAC1-[2-[4-(2-phenylethyl)phenyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepin-4-yl]ethanone
SMILESCC(=O)N1CCCCc2nc(-c3ccc(CCc4ccccc4)cc3)sc21
InChIInChI=1S/C23H24N2OS/c1-17(26)25-16-6-5-9-21-23(25)27-22(24-21)20-14-12-19(13-15-20)11-10-18-7-3-2-4-8-18/h2-4,7-8,12-15H,5-6,9-11,16H2,1H3
InChIKeyHEFFTNNDOPGOSI-UHFFFAOYSA-N
MW376.53 g/mol
LogP5.28
Rot. Bonds4

About 1-[2-[4-(2-phenylethyl)phenyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepin-4-yl]ethanone

1-[2-[4-(2-phenylethyl)phenyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepin-4-yl]ethanone (PubChem CID 143616532) has the molecular formula C23H24N2OS and a molecular weight of 376.53 g/mol. Its IUPAC name is 1-[2-[4-(2-phenylethyl)phenyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepin-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-[4-(2-phenylethyl)phenyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepin-4-yl]ethanone
PubChem CID143616532
Molecular FormulaC23H24N2OS
Molecular Weight376.53 g/mol
Exact Mass376.16
IUPAC Name1-[2-[4-(2-phenylethyl)phenyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepin-4-yl]ethanone
SMILESCC(=O)N1CCCCc2nc(-c3ccc(CCc4ccccc4)cc3)sc21
InChIInChI=1S/C23H24N2OS/c1-17(26)25-16-6-5-9-21-23(25)27-22(24-21)20-14-12-19(13-15-20)11-10-18-7-3-2-4-8-18/h2-4,7-8,12-15H,5-6,9-11,16H2,1H3
InChIKeyHEFFTNNDOPGOSI-UHFFFAOYSA-N
XLogP5.28
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.53
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-phenylethyl)phenyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepin-4-yl]ethanone?
The IUPAC name of 1-[2-[4-(2-phenylethyl)phenyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepin-4-yl]ethanone (CID 143616532) is 1-[2-[4-(2-phenylethyl)phenyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepin-4-yl]ethanone.
What is the SMILES notation for 1-[2-[4-(2-phenylethyl)phenyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepin-4-yl]ethanone?
The canonical SMILES for 1-[2-[4-(2-phenylethyl)phenyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepin-4-yl]ethanone is CC(=O)N1CCCCc2nc(-c3ccc(CCc4ccccc4)cc3)sc21.
What is the InChIKey of 1-[2-[4-(2-phenylethyl)phenyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepin-4-yl]ethanone?
The InChIKey is HEFFTNNDOPGOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2OS/c1-17(26)25-16-6-5-9-21-23(25)27-22(24-21)20-14-12-19(13-15-20)11-10-18-7-3-2-4-8-18/h2-4,7-8,12-15H,5-6,9-11,16H2,1H3.
What are the key properties of 1-[2-[4-(2-phenylethyl)phenyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepin-4-yl]ethanone?
1-[2-[4-(2-phenylethyl)phenyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepin-4-yl]ethanone has a molecular weight of 376.53 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-phenylethyl)phenyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepin-4-yl]ethanone is sourced from PubChem (CID 143616532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).