1-[4-[2-(4-ethoxyphenyl)sulfanylacetyl]piperazin-1-yl]-2-morpholin-4-ylethanone

C20H29N3O4S — CID 55496339

IUPAC1-[4-[2-(4-ethoxyphenyl)sulfanylacetyl]piperazin-1-yl]-2-morpholin-4-ylethanone
SMILESCCOc1ccc(SCC(=O)N2CCN(C(=O)CN3CCOCC3)CC2)cc1
InChIInChI=1S/C20H29N3O4S/c1-2-27-17-3-5-18(6-4-17)28-16-20(25)23-9-7-22(8-10-23)19(24)15-21-11-13-26-14-12-21/h3-6H,2,7-16H2,1H3
InChIKeyIIALGQGNIUHVGP-UHFFFAOYSA-N
MW407.54 g/mol
LogP1.18
Rot. Bonds7

About 1-[4-[2-(4-ethoxyphenyl)sulfanylacetyl]piperazin-1-yl]-2-morpholin-4-ylethanone

1-[4-[2-(4-ethoxyphenyl)sulfanylacetyl]piperazin-1-yl]-2-morpholin-4-ylethanone (PubChem CID 55496339) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is 1-[4-[2-(4-ethoxyphenyl)sulfanylacetyl]piperazin-1-yl]-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[4-[2-(4-ethoxyphenyl)sulfanylacetyl]piperazin-1-yl]-2-morpholin-4-ylethanone
PubChem CID55496339
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC Name1-[4-[2-(4-ethoxyphenyl)sulfanylacetyl]piperazin-1-yl]-2-morpholin-4-ylethanone
SMILESCCOc1ccc(SCC(=O)N2CCN(C(=O)CN3CCOCC3)CC2)cc1
InChIInChI=1S/C20H29N3O4S/c1-2-27-17-3-5-18(6-4-17)28-16-20(25)23-9-7-22(8-10-23)19(24)15-21-11-13-26-14-12-21/h3-6H,2,7-16H2,1H3
InChIKeyIIALGQGNIUHVGP-UHFFFAOYSA-N
XLogP1.18
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[2-(4-bromophenyl)sulfanylacetyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55496654
2-(4-ethoxyphenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60957510
1-(2,2-dimethylmorpholin-4-yl)-2-(4-ethoxyphenyl)sulfanylethanone
CID 86981373
1-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55496513
2-(4-hydroxyphenyl)sulfanyl-1-morpholin-4-ylethanone
CID 54911266
2-(4-ethoxyphenyl)sulfanyl-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 55518199
2-(4-ethoxyphenyl)sulfanyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 55416242
2-[[7-(4-ethoxyphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 41160264
1-[4-[2-(4-ethoxyphenyl)acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55471046
2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 34932262
2-(4-ethoxyphenyl)sulfanyl-1-[2-(4-fluorophenyl)morpholin-4-yl]ethanone
CID 55564198
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone;hydrochloride
CID 119662845

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-ethoxyphenyl)sulfanylacetyl]piperazin-1-yl]-2-morpholin-4-ylethanone?
The IUPAC name of 1-[4-[2-(4-ethoxyphenyl)sulfanylacetyl]piperazin-1-yl]-2-morpholin-4-ylethanone (CID 55496339) is 1-[4-[2-(4-ethoxyphenyl)sulfanylacetyl]piperazin-1-yl]-2-morpholin-4-ylethanone.
What is the SMILES notation for 1-[4-[2-(4-ethoxyphenyl)sulfanylacetyl]piperazin-1-yl]-2-morpholin-4-ylethanone?
The canonical SMILES for 1-[4-[2-(4-ethoxyphenyl)sulfanylacetyl]piperazin-1-yl]-2-morpholin-4-ylethanone is CCOc1ccc(SCC(=O)N2CCN(C(=O)CN3CCOCC3)CC2)cc1.
What is the InChIKey of 1-[4-[2-(4-ethoxyphenyl)sulfanylacetyl]piperazin-1-yl]-2-morpholin-4-ylethanone?
The InChIKey is IIALGQGNIUHVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-2-27-17-3-5-18(6-4-17)28-16-20(25)23-9-7-22(8-10-23)19(24)15-21-11-13-26-14-12-21/h3-6H,2,7-16H2,1H3.
What are the key properties of 1-[4-[2-(4-ethoxyphenyl)sulfanylacetyl]piperazin-1-yl]-2-morpholin-4-ylethanone?
1-[4-[2-(4-ethoxyphenyl)sulfanylacetyl]piperazin-1-yl]-2-morpholin-4-ylethanone has a molecular weight of 407.54 g/mol, XLogP of 1.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-ethoxyphenyl)sulfanylacetyl]piperazin-1-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 55496339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).