1-phenyl-2-[2-(1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]ethanone

C16H18N2OS2 — CID 62751666

IUPAC1-phenyl-2-[2-(1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]ethanone
SMILESO=C(Cc1csc(N2CCCSCC2)n1)c1ccccc1
InChIInChI=1S/C16H18N2OS2/c19-15(13-5-2-1-3-6-13)11-14-12-21-16(17-14)18-7-4-9-20-10-8-18/h1-3,5-6,12H,4,7-11H2
InChIKeyBOEPGVSUBIADCB-UHFFFAOYSA-N
MW318.47 g/mol
LogP3.51
Rot. Bonds4

About 1-phenyl-2-[2-(1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]ethanone

1-phenyl-2-[2-(1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]ethanone (PubChem CID 62751666) has the molecular formula C16H18N2OS2 and a molecular weight of 318.47 g/mol. Its IUPAC name is 1-phenyl-2-[2-(1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-phenyl-2-[2-(1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]ethanone
PubChem CID62751666
Molecular FormulaC16H18N2OS2
Molecular Weight318.47 g/mol
Exact Mass318.09
IUPAC Name1-phenyl-2-[2-(1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]ethanone
SMILESO=C(Cc1csc(N2CCCSCC2)n1)c1ccccc1
InChIInChI=1S/C16H18N2OS2/c19-15(13-5-2-1-3-6-13)11-14-12-21-16(17-14)18-7-4-9-20-10-8-18/h1-3,5-6,12H,4,7-11H2
InChIKeyBOEPGVSUBIADCB-UHFFFAOYSA-N
XLogP3.51
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[2-(1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-phenyl-2-[2-(1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]ethanone (CID 62751666) is 1-phenyl-2-[2-(1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-phenyl-2-[2-(1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-phenyl-2-[2-(1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]ethanone is O=C(Cc1csc(N2CCCSCC2)n1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-[2-(1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]ethanone?
The InChIKey is BOEPGVSUBIADCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS2/c19-15(13-5-2-1-3-6-13)11-14-12-21-16(17-14)18-7-4-9-20-10-8-18/h1-3,5-6,12H,4,7-11H2.
What are the key properties of 1-phenyl-2-[2-(1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]ethanone?
1-phenyl-2-[2-(1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]ethanone has a molecular weight of 318.47 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[2-(1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 62751666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).