N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide

C20H25FN4O2S — CID 30605470

IUPACN-[(4-fluorophenyl)methyl]-N'-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide
SMILESCN1CCN([C@@H](CNC(=O)C(=O)NCc2ccc(F)cc2)c2ccsc2)CC1
InChIInChI=1S/C20H25FN4O2S/c1-24-7-9-25(10-8-24)18(16-6-11-28-14-16)13-23-20(27)19(26)22-12-15-2-4-17(21)5-3-15/h2-6,11,14,18H,7-10,12-13H2,1H3,(H,22,26)(H,23,27)/t18-/m0/s1
InChIKeyIDGFNLXQUBBHKE-SFHVURJKSA-N
MW404.51 g/mol
LogP1.61
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide

N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide (PubChem CID 30605470) has the molecular formula C20H25FN4O2S and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N'-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide
PubChem CID30605470
Molecular FormulaC20H25FN4O2S
Molecular Weight404.51 g/mol
Exact Mass404.17
IUPAC NameN-[(4-fluorophenyl)methyl]-N'-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide
SMILESCN1CCN([C@@H](CNC(=O)C(=O)NCc2ccc(F)cc2)c2ccsc2)CC1
InChIInChI=1S/C20H25FN4O2S/c1-24-7-9-25(10-8-24)18(16-6-11-28-14-16)13-23-20(27)19(26)22-12-15-2-4-17(21)5-3-15/h2-6,11,14,18H,7-10,12-13H2,1H3,(H,22,26)(H,23,27)/t18-/m0/s1
InChIKeyIDGFNLXQUBBHKE-SFHVURJKSA-N
XLogP1.61
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide (CID 30605470) is N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide is CN1CCN([C@@H](CNC(=O)C(=O)NCc2ccc(F)cc2)c2ccsc2)CC1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide?
The InChIKey is IDGFNLXQUBBHKE-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25FN4O2S/c1-24-7-9-25(10-8-24)18(16-6-11-28-14-16)13-23-20(27)19(26)22-12-15-2-4-17(21)5-3-15/h2-6,11,14,18H,7-10,12-13H2,1H3,(H,22,26)(H,23,27)/t18-/m0/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide?
N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide has a molecular weight of 404.51 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide is sourced from PubChem (CID 30605470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).