2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-methoxy-4-phenylpiperidin-1-yl)ethanone

C19H28N2O4S — CID 163315452

IUPAC2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-methoxy-4-phenylpiperidin-1-yl)ethanone
SMILESCOC1(c2ccccc2)CCN(C(=O)CN(C)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C19H28N2O4S/c1-20(17-8-13-26(23,24)15-17)14-18(22)21-11-9-19(25-2,10-12-21)16-6-4-3-5-7-16/h3-7,17H,8-15H2,1-2H3
InChIKeyNOQRIUXIVJKPNC-UHFFFAOYSA-N
MW380.51 g/mol
LogP1.27
Rot. Bonds5

About 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-methoxy-4-phenylpiperidin-1-yl)ethanone

2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-methoxy-4-phenylpiperidin-1-yl)ethanone (PubChem CID 163315452) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-methoxy-4-phenylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-methoxy-4-phenylpiperidin-1-yl)ethanone
PubChem CID163315452
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-methoxy-4-phenylpiperidin-1-yl)ethanone
SMILESCOC1(c2ccccc2)CCN(C(=O)CN(C)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C19H28N2O4S/c1-20(17-8-13-26(23,24)15-17)14-18(22)21-11-9-19(25-2,10-12-21)16-6-4-3-5-7-16/h3-7,17H,8-15H2,1-2H3
InChIKeyNOQRIUXIVJKPNC-UHFFFAOYSA-N
XLogP1.27
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 92612370
1-(azepan-1-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
CID 109001842
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 51224502
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(2S)-2-phenylazetidin-1-yl]ethanone
CID 94468019
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 7455369
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone
CID 99810570
2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 95201450
1-[2-(4-chlorophenyl)morpholin-4-yl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
CID 87042020
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 95201449
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 125179585
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 109003360
N-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-phenylethyl)acetamide
CID 78871349

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-methoxy-4-phenylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-methoxy-4-phenylpiperidin-1-yl)ethanone (CID 163315452) is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-methoxy-4-phenylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-methoxy-4-phenylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-methoxy-4-phenylpiperidin-1-yl)ethanone is COC1(c2ccccc2)CCN(C(=O)CN(C)C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-methoxy-4-phenylpiperidin-1-yl)ethanone?
The InChIKey is NOQRIUXIVJKPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-20(17-8-13-26(23,24)15-17)14-18(22)21-11-9-19(25-2,10-12-21)16-6-4-3-5-7-16/h3-7,17H,8-15H2,1-2H3.
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-methoxy-4-phenylpiperidin-1-yl)ethanone?
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-methoxy-4-phenylpiperidin-1-yl)ethanone has a molecular weight of 380.51 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-methoxy-4-phenylpiperidin-1-yl)ethanone is sourced from PubChem (CID 163315452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).