ethyl 2-oxo-2-[[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]amino]acetate

C21H27N3O3S — CID 51862586

IUPACethyl 2-oxo-2-[[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]amino]acetate
SMILESCCOC(=O)C(=O)N[C@@H](C)[C@H](c1cccs1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H27N3O3S/c1-3-27-21(26)20(25)22-16(2)19(18-10-7-15-28-18)24-13-11-23(12-14-24)17-8-5-4-6-9-17/h4-10,15-16,19H,3,11-14H2,1-2H3,(H,22,25)/t16-,19+/m0/s1
InChIKeyOKBAOIBYMZERLM-QFBILLFUSA-N
MW401.53 g/mol
LogP2.68
Rot. Bonds6

About ethyl 2-oxo-2-[[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]amino]acetate

ethyl 2-oxo-2-[[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]amino]acetate (PubChem CID 51862586) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is ethyl 2-oxo-2-[[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-[[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]amino]acetate
PubChem CID51862586
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Nameethyl 2-oxo-2-[[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]amino]acetate
SMILESCCOC(=O)C(=O)N[C@@H](C)[C@H](c1cccs1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H27N3O3S/c1-3-27-21(26)20(25)22-16(2)19(18-10-7-15-28-18)24-13-11-23(12-14-24)17-8-5-4-6-9-17/h4-10,15-16,19H,3,11-14H2,1-2H3,(H,22,25)/t16-,19+/m0/s1
InChIKeyOKBAOIBYMZERLM-QFBILLFUSA-N
XLogP2.68
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-oxo-2-[[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]amino]acetate with MolForge

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Related Compounds

N-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]propanamide
CID 28821094
3-methyl-N-[(1S,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]butanamide
CID 92665912
phenyl N-[1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]carbamate
CID 6710506
N'-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-2-ylmethyl)oxamide
CID 28821069
N-[(2-chlorophenyl)methyl]-N'-[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28821090
N-(2-morpholin-4-ylethyl)-N'-[(1S,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28821063
2-fluoro-N-[(1S,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide
CID 92665916
2,6-difluoro-N-[(1S,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide
CID 27397245
4-chloro-N-[1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide
CID 126851837
N',N'-diethyl-N-[(1R,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28821326
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 98142628
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1S,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28821068

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-[[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]amino]acetate?
The IUPAC name of ethyl 2-oxo-2-[[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]amino]acetate (CID 51862586) is ethyl 2-oxo-2-[[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]amino]acetate.
What is the SMILES notation for ethyl 2-oxo-2-[[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]amino]acetate?
The canonical SMILES for ethyl 2-oxo-2-[[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]amino]acetate is CCOC(=O)C(=O)N[C@@H](C)[C@H](c1cccs1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of ethyl 2-oxo-2-[[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]amino]acetate?
The InChIKey is OKBAOIBYMZERLM-QFBILLFUSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-3-27-21(26)20(25)22-16(2)19(18-10-7-15-28-18)24-13-11-23(12-14-24)17-8-5-4-6-9-17/h4-10,15-16,19H,3,11-14H2,1-2H3,(H,22,25)/t16-,19+/m0/s1.
What are the key properties of ethyl 2-oxo-2-[[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]amino]acetate?
ethyl 2-oxo-2-[[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]amino]acetate has a molecular weight of 401.53 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-[[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]amino]acetate is sourced from PubChem (CID 51862586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).