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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Related Compounds

2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-1-phenylethanone
CID 62757081
2-(2-thiomorpholin-4-yl-1,3-thiazol-4-yl)acetic acid
CID 80575369
2-[2-(2-ethylpyrrolidin-1-yl)-1,3-thiazol-4-yl]-1-phenylethanone
CID 62755289
2-(2-cyclohexyl-1,3-thiazol-4-yl)-1-phenylethanone
CID 62367219
phenyl-[4-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]phenyl]methanone;hydrate;hydrochloride
CID 21153255
1-phenyl-3-(2-piperidin-1-yl-1,3-thiazol-4-yl)-2-(2-propan-2-ylphenyl)propan-1-one
CID 143696082
2-[2-(1,4-dithian-2-yl)-1,3-thiazol-4-yl]-1-phenylethanone
CID 79966451
2-[2-(1-methylsulfonylethyl)-1,3-thiazol-4-yl]-1-phenylethanone
CID 116633076
2-amino-3-phenyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]propanamide;dihydrochloride
CID 119888171
ethyl 2-[2-(azepan-1-yl)-1,3-thiazol-4-yl]acetate
CID 80574155
2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]-1-phenylethanone
CID 62366878
[2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-yl]-thiomorpholin-4-ylmethanone
CID 118778045

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).