1-[4-[[2-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone

C23H28N2O3S — CID 50846663

IUPAC1-[4-[[2-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCC(COc2ccccc2C(=O)N2CCCC2)CC1
InChIInChI=1S/C23H28N2O3S/c26-22(16-19-6-5-15-29-19)24-13-9-18(10-14-24)17-28-21-8-2-1-7-20(21)23(27)25-11-3-4-12-25/h1-2,5-8,15,18H,3-4,9-14,16-17H2
InChIKeyAKGKBIYIGOIGGM-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.84
Rot. Bonds6

About 1-[4-[[2-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone

1-[4-[[2-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 50846663) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is 1-[4-[[2-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[4-[[2-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone
PubChem CID50846663
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name1-[4-[[2-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCC(COc2ccccc2C(=O)N2CCCC2)CC1
InChIInChI=1S/C23H28N2O3S/c26-22(16-19-6-5-15-29-19)24-13-9-18(10-14-24)17-28-21-8-2-1-7-20(21)23(27)25-11-3-4-12-25/h1-2,5-8,15,18H,3-4,9-14,16-17H2
InChIKeyAKGKBIYIGOIGGM-UHFFFAOYSA-N
XLogP3.84
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[[2-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[1-(2-chlorobenzoyl)piperidin-4-yl]methoxy]phenyl]-morpholin-4-ylmethanone
CID 50846409
1-[4-(azepan-1-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 110667085
[2-(cyclopropylmethoxy)phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119646664
1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 108546404
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 80552497
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 108544530
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
1-[(3R)-3-[[3-(piperidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 92900742
[4-[(2-fluorophenoxy)methyl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 110411541
1-[4-[[2-(morpholine-4-carbonyl)phenoxy]methyl]piperidin-1-yl]prop-2-en-1-one
CID 50846376
[2-(cyclopropylmethoxy)phenyl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride
CID 119623869
1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 108547283

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[4-[[2-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone (CID 50846663) is 1-[4-[[2-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[4-[[2-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[4-[[2-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CCC(COc2ccccc2C(=O)N2CCCC2)CC1.
What is the InChIKey of 1-[4-[[2-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is AKGKBIYIGOIGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c26-22(16-19-6-5-15-29-19)24-13-9-18(10-14-24)17-28-21-8-2-1-7-20(21)23(27)25-11-3-4-12-25/h1-2,5-8,15,18H,3-4,9-14,16-17H2.
What are the key properties of 1-[4-[[2-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone?
1-[4-[[2-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 412.56 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 50846663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).