2-[3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]sulfanylacetamide

C18H27N3O4S — CID 30828050

IUPAC2-[3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]sulfanylacetamide
SMILESCOc1ccc(OCCN2CCN(C(=O)CCSCC(N)=O)CC2)cc1
InChIInChI=1S/C18H27N3O4S/c1-24-15-2-4-16(5-3-15)25-12-11-20-7-9-21(10-8-20)18(23)6-13-26-14-17(19)22/h2-5H,6-14H2,1H3,(H2,19,22)
InChIKeyJNSFMKMMAMANGV-UHFFFAOYSA-N
MW381.50 g/mol
LogP0.83
Rot. Bonds10

About 2-[3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]sulfanylacetamide

2-[3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]sulfanylacetamide (PubChem CID 30828050) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-[3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]sulfanylacetamide.

Molecular Properties

Compound Name2-[3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]sulfanylacetamide
PubChem CID30828050
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Name2-[3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]sulfanylacetamide
SMILESCOc1ccc(OCCN2CCN(C(=O)CCSCC(N)=O)CC2)cc1
InChIInChI=1S/C18H27N3O4S/c1-24-15-2-4-16(5-3-15)25-12-11-20-7-9-21(10-8-20)18(23)6-13-26-14-17(19)22/h2-5H,6-14H2,1H3,(H2,19,22)
InChIKeyJNSFMKMMAMANGV-UHFFFAOYSA-N
XLogP0.83
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 113074785
1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-methylbutan-1-one
CID 113074770
1-(4-benzylpiperidin-1-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]butane-1,4-dione
CID 86278511
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 27846376
N-butan-2-yl-4-[2-(4-methoxyphenoxy)ethyl]piperazine-1-carboxamide
CID 113104323
N-(2,3-dihydro-1H-inden-5-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-4-oxobutanamide
CID 75277364
1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 110638149
(2-hydroxyphenyl)-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 31281275
(4-ethoxyphenyl)-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 71571371
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(5-methoxy-2-pyridinyl)methanone
CID 71724969
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 27846514
4-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]benzamide
CID 30737845

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]sulfanylacetamide?
The IUPAC name of 2-[3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]sulfanylacetamide (CID 30828050) is 2-[3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]sulfanylacetamide.
What is the SMILES notation for 2-[3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]sulfanylacetamide?
The canonical SMILES for 2-[3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]sulfanylacetamide is COc1ccc(OCCN2CCN(C(=O)CCSCC(N)=O)CC2)cc1.
What is the InChIKey of 2-[3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]sulfanylacetamide?
The InChIKey is JNSFMKMMAMANGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-24-15-2-4-16(5-3-15)25-12-11-20-7-9-21(10-8-20)18(23)6-13-26-14-17(19)22/h2-5H,6-14H2,1H3,(H2,19,22).
What are the key properties of 2-[3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]sulfanylacetamide?
2-[3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]sulfanylacetamide has a molecular weight of 381.50 g/mol, XLogP of 0.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]sulfanylacetamide is sourced from PubChem (CID 30828050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).