N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-2-ylmethyl)oxamide

C21H29N5O2S — CID 92665861

IUPACN'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-2-ylmethyl)oxamide
SMILESCCN1CCN([C@H](c2cccs2)[C@@H](C)NC(=O)C(=O)NCc2ccccn2)CC1
InChIInChI=1S/C21H29N5O2S/c1-3-25-10-12-26(13-11-25)19(18-8-6-14-29-18)16(2)24-21(28)20(27)23-15-17-7-4-5-9-22-17/h4-9,14,16,19H,3,10-13,15H2,1-2H3,(H,23,27)(H,24,28)/t16-,19+/m1/s1
InChIKeyIEHCRUOJAPJVQH-APWZRJJASA-N
MW415.56 g/mol
LogP1.64
Rot. Bonds7

About N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-2-ylmethyl)oxamide

N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-2-ylmethyl)oxamide (PubChem CID 92665861) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-2-ylmethyl)oxamide
PubChem CID92665861
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC NameN'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-2-ylmethyl)oxamide
SMILESCCN1CCN([C@H](c2cccs2)[C@@H](C)NC(=O)C(=O)NCc2ccccn2)CC1
InChIInChI=1S/C21H29N5O2S/c1-3-25-10-12-26(13-11-25)19(18-8-6-14-29-18)16(2)24-21(28)20(27)23-15-17-7-4-5-9-22-17/h4-9,14,16,19H,3,10-13,15H2,1-2H3,(H,23,27)(H,24,28)/t16-,19+/m1/s1
InChIKeyIEHCRUOJAPJVQH-APWZRJJASA-N
XLogP1.64
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-2-ylmethyl)oxamide
CID 28821069
N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-fluorophenyl)methyl]oxamide
CID 92665853
N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-methoxyphenyl)methyl]oxamide
CID 28820914
N-benzyl-N'-[(1R,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 30675335
N-[(1R,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-2-methylpropanamide
CID 92665868
N-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]pyridine-4-carboxamide
CID 6710461
N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[2-(1H-indol-3-yl)ethyl]oxamide
CID 28820930
N-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]pyridine-3-carboxamide
CID 29181317
N-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-2-thiophen-2-ylacetamide
CID 6710505
N-[(1R,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-2-fluorobenzamide
CID 28821010
N'-[(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-methoxyphenyl)methyl]oxamide
CID 28821141
N-[(2-methoxyphenyl)methyl]-N'-[(1R,2R)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28820820

Frequently Asked Questions

What is the IUPAC name of N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-2-ylmethyl)oxamide?
The IUPAC name of N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-2-ylmethyl)oxamide (CID 92665861) is N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-2-ylmethyl)oxamide.
What is the SMILES notation for N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-2-ylmethyl)oxamide?
The canonical SMILES for N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-2-ylmethyl)oxamide is CCN1CCN([C@H](c2cccs2)[C@@H](C)NC(=O)C(=O)NCc2ccccn2)CC1.
What is the InChIKey of N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-2-ylmethyl)oxamide?
The InChIKey is IEHCRUOJAPJVQH-APWZRJJASA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-3-25-10-12-26(13-11-25)19(18-8-6-14-29-18)16(2)24-21(28)20(27)23-15-17-7-4-5-9-22-17/h4-9,14,16,19H,3,10-13,15H2,1-2H3,(H,23,27)(H,24,28)/t16-,19+/m1/s1.
What are the key properties of N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-2-ylmethyl)oxamide?
N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-2-ylmethyl)oxamide has a molecular weight of 415.56 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-2-ylmethyl)oxamide is sourced from PubChem (CID 92665861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).