2-[4-[[[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-2-ethoxyphenoxy]-1-piperidin-1-ylethanone

C20H30N2O5S — CID 39965932

IUPAC2-[4-[[[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
SMILESCCOc1cc(CN[C@@H]2CCS(=O)(=O)C2)ccc1OCC(=O)N1CCCCC1
InChIInChI=1S/C20H30N2O5S/c1-2-26-19-12-16(13-21-17-8-11-28(24,25)15-17)6-7-18(19)27-14-20(23)22-9-4-3-5-10-22/h6-7,12,17,21H,2-5,8-11,13-15H2,1H3/t17-/m1/s1
InChIKeyNXNVMEDUYFTXFR-QGZVFWFLSA-N
MW410.54 g/mol
LogP1.75
Rot. Bonds8

About 2-[4-[[[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-2-ethoxyphenoxy]-1-piperidin-1-ylethanone

2-[4-[[[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-2-ethoxyphenoxy]-1-piperidin-1-ylethanone (PubChem CID 39965932) has the molecular formula C20H30N2O5S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-[4-[[[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-2-ethoxyphenoxy]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[[[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
PubChem CID39965932
Molecular FormulaC20H30N2O5S
Molecular Weight410.54 g/mol
Exact Mass410.19
IUPAC Name2-[4-[[[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
SMILESCCOc1cc(CN[C@@H]2CCS(=O)(=O)C2)ccc1OCC(=O)N1CCCCC1
InChIInChI=1S/C20H30N2O5S/c1-2-26-19-12-16(13-21-17-8-11-28(24,25)15-17)6-7-18(19)27-14-20(23)22-9-4-3-5-10-22/h6-7,12,17,21H,2-5,8-11,13-15H2,1H3/t17-/m1/s1
InChIKeyNXNVMEDUYFTXFR-QGZVFWFLSA-N
XLogP1.75
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-2-ethoxyphenoxy]-1-piperidin-1-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-[4-(aminomethyl)-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 28967218
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzamide
CID 55484145
2-[2-ethoxy-4-[(1-phenylethylamino)methyl]phenoxy]-1-piperidin-1-ylethanone
CID 119163603
2-[2-ethoxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone
CID 47624012
2-[2-ethoxy-4-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone
CID 120962275
2-[2-ethoxy-4-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone;hydrochloride
CID 120962274
2-[4-(azocane-1-carbonyl)-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 112793126
3-ethoxy-N-[[3-(ethylcarbamoyl)phenyl]methyl]-4-(2-oxo-2-piperidin-1-ylethoxy)benzamide
CID 55724935
2-[4-[(cyclopentylamino)methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 2986953
2-[4-[[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]methyl]-2-methoxyphenoxy]-1-pyrrolidin-1-ylethanone
CID 98785521
4-chloro-3-[[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylamino]-N-propan-2-ylbenzamide
CID 167805072
1-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-N-methylpiperidine-4-carboxamide
CID 43064079

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-2-ethoxyphenoxy]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-[[[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-2-ethoxyphenoxy]-1-piperidin-1-ylethanone (CID 39965932) is 2-[4-[[[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-2-ethoxyphenoxy]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-[[[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-2-ethoxyphenoxy]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-[[[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-2-ethoxyphenoxy]-1-piperidin-1-ylethanone is CCOc1cc(CN[C@@H]2CCS(=O)(=O)C2)ccc1OCC(=O)N1CCCCC1.
What is the InChIKey of 2-[4-[[[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-2-ethoxyphenoxy]-1-piperidin-1-ylethanone?
The InChIKey is NXNVMEDUYFTXFR-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H30N2O5S/c1-2-26-19-12-16(13-21-17-8-11-28(24,25)15-17)6-7-18(19)27-14-20(23)22-9-4-3-5-10-22/h6-7,12,17,21H,2-5,8-11,13-15H2,1H3/t17-/m1/s1.
What are the key properties of 2-[4-[[[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-2-ethoxyphenoxy]-1-piperidin-1-ylethanone?
2-[4-[[[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-2-ethoxyphenoxy]-1-piperidin-1-ylethanone has a molecular weight of 410.54 g/mol, XLogP of 1.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-2-ethoxyphenoxy]-1-piperidin-1-ylethanone is sourced from PubChem (CID 39965932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).