2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethanone

C21H25N3O4S2 — CID 55867248

IUPAC2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethanone
SMILESCc1cc(C(=O)N2CCN(C(=O)COc3ccc(C4SCCCS4)cc3)CC2)on1
InChIInChI=1S/C21H25N3O4S2/c1-15-13-18(28-22-15)20(26)24-9-7-23(8-10-24)19(25)14-27-17-5-3-16(4-6-17)21-29-11-2-12-30-21/h3-6,13,21H,2,7-12,14H2,1H3
InChIKeySEGVCUZBXPFAOK-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.22
Rot. Bonds5

About 2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethanone

2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethanone (PubChem CID 55867248) has the molecular formula C21H25N3O4S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethanone
PubChem CID55867248
Molecular FormulaC21H25N3O4S2
Molecular Weight447.58 g/mol
Exact Mass447.13
IUPAC Name2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethanone
SMILESCc1cc(C(=O)N2CCN(C(=O)COc3ccc(C4SCCCS4)cc3)CC2)on1
InChIInChI=1S/C21H25N3O4S2/c1-15-13-18(28-22-15)20(26)24-9-7-23(8-10-24)19(25)14-27-17-5-3-16(4-6-17)21-29-11-2-12-30-21/h3-6,13,21H,2,7-12,14H2,1H3
InChIKeySEGVCUZBXPFAOK-UHFFFAOYSA-N
XLogP3.22
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-[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-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 55950074
2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone
CID 51126149
2-(1-aminocyclobutyl)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethanone
CID 91645490
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110645731
(2R)-1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]pyrrolidine-2-carboxylic acid
CID 119371261
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 7737584
2-[4-(1,3-dithian-2-yl)phenoxy]-1-(7-methyl-2,3-dihydroindol-1-yl)ethanone
CID 112835811
2-[4-(1,3-dithiolan-2-yl)phenoxy]-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 9181685
methyl 4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carboxylate
CID 78904854

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethanone (CID 55867248) is 2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethanone is Cc1cc(C(=O)N2CCN(C(=O)COc3ccc(C4SCCCS4)cc3)CC2)on1.
What is the InChIKey of 2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is SEGVCUZBXPFAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S2/c1-15-13-18(28-22-15)20(26)24-9-7-23(8-10-24)19(25)14-27-17-5-3-16(4-6-17)21-29-11-2-12-30-21/h3-6,13,21H,2,7-12,14H2,1H3.
What are the key properties of 2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethanone?
2-[4-(1,3-dithian-2-yl)phenoxy]-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 447.58 g/mol, XLogP of 3.22, 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-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 55867248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).