2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone

C20H25N3O2S3 — CID 51126149

IUPAC2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(COc1ccc(C2SCCCS2)cc1)N1CCCN(c2nccs2)CC1
InChIInChI=1S/C20H25N3O2S3/c24-18(22-8-1-9-23(11-10-22)20-21-7-14-28-20)15-25-17-5-3-16(4-6-17)19-26-12-2-13-27-19/h3-7,14,19H,1-2,8-13,15H2
InChIKeyQKINJFSUNJXTKU-UHFFFAOYSA-N
MW435.64 g/mol
LogP4.13
Rot. Bonds5

About 2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone

2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone (PubChem CID 51126149) has the molecular formula C20H25N3O2S3 and a molecular weight of 435.64 g/mol. Its IUPAC name is 2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone
PubChem CID51126149
Molecular FormulaC20H25N3O2S3
Molecular Weight435.64 g/mol
Exact Mass435.11
IUPAC Name2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(COc1ccc(C2SCCCS2)cc1)N1CCCN(c2nccs2)CC1
InChIInChI=1S/C20H25N3O2S3/c24-18(22-8-1-9-23(11-10-22)20-21-7-14-28-20)15-25-17-5-3-16(4-6-17)19-26-12-2-13-27-19/h3-7,14,19H,1-2,8-13,15H2
InChIKeyQKINJFSUNJXTKU-UHFFFAOYSA-N
XLogP4.13
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.64
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(1,3-dithian-2-yl)phenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 18230696
2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 55717889
2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119560442
1-(4-aminopiperidin-1-yl)-2-[4-(1,3-dithian-2-yl)phenoxy]ethanone
CID 119373508
2-(2,3-dihydro-1H-inden-5-yloxy)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 18138896
2-amino-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone
CID 83634826
2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 55950074
2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethanone
CID 55867248
2-ethoxy-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 60708282
(2R)-1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]pyrrolidine-2-carboxylic acid
CID 119371261
4-(methylamino)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one
CID 119863940
4-amino-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 119863990

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone (CID 51126149) is 2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone is O=C(COc1ccc(C2SCCCS2)cc1)N1CCCN(c2nccs2)CC1.
What is the InChIKey of 2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is QKINJFSUNJXTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S3/c24-18(22-8-1-9-23(11-10-22)20-21-7-14-28-20)15-25-17-5-3-16(4-6-17)19-26-12-2-13-27-19/h3-7,14,19H,1-2,8-13,15H2.
What are the key properties of 2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone?
2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 435.64 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 51126149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).