[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate

C24H28N2O4S — CID 46816981

IUPAC[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
SMILESCOc1ccc(N2CCN(C(=O)COC(=O)CSc3ccc4c(c3)CCC4)CC2)cc1
InChIInChI=1S/C24H28N2O4S/c1-29-21-8-6-20(7-9-21)25-11-13-26(14-12-25)23(27)16-30-24(28)17-31-22-10-5-18-3-2-4-19(18)15-22/h5-10,15H,2-4,11-14,16-17H2,1H3
InChIKeyHAAAKLYMKUCPKB-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.17
Rot. Bonds7

About [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate

[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate (PubChem CID 46816981) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate.

Molecular Properties

Compound Name[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
PubChem CID46816981
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
SMILESCOc1ccc(N2CCN(C(=O)COC(=O)CSc3ccc4c(c3)CCC4)CC2)cc1
InChIInChI=1S/C24H28N2O4S/c1-29-21-8-6-20(7-9-21)25-11-13-26(14-12-25)23(27)16-30-24(28)17-31-22-10-5-18-3-2-4-19(18)15-22/h5-10,15H,2-4,11-14,16-17H2,1H3
InChIKeyHAAAKLYMKUCPKB-UHFFFAOYSA-N
XLogP3.17
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 51184678
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 38575123
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 9380294
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7596397
2-[4-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 112800468
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 7405503
[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 24657470
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-phenoxypropanoate
CID 7841528
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 7671477
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010275
[2-oxo-2-(propylamino)ethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7596639

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
The IUPAC name of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate (CID 46816981) is [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate.
What is the SMILES notation for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
The canonical SMILES for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate is COc1ccc(N2CCN(C(=O)COC(=O)CSc3ccc4c(c3)CCC4)CC2)cc1.
What is the InChIKey of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
The InChIKey is HAAAKLYMKUCPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-29-21-8-6-20(7-9-21)25-11-13-26(14-12-25)23(27)16-30-24(28)17-31-22-10-5-18-3-2-4-19(18)15-22/h5-10,15H,2-4,11-14,16-17H2,1H3.
What are the key properties of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate has a molecular weight of 440.57 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate is sourced from PubChem (CID 46816981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).