N'-(3,4-dimethylphenyl)-N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide

C21H28N4O2S — CID 30605747

IUPACN'-(3,4-dimethylphenyl)-N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide
SMILESCc1ccc(NC(=O)C(=O)NC[C@H](c2ccsc2)N2CCN(C)CC2)cc1C
InChIInChI=1S/C21H28N4O2S/c1-15-4-5-18(12-16(15)2)23-21(27)20(26)22-13-19(17-6-11-28-14-17)25-9-7-24(3)8-10-25/h4-6,11-12,14,19H,7-10,13H2,1-3H3,(H,22,26)(H,23,27)/t19-/m1/s1
InChIKeyMBAQENQYUWQUBU-LJQANCHMSA-N
MW400.55 g/mol
LogP2.41
Rot. Bonds5

About N'-(3,4-dimethylphenyl)-N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide

N'-(3,4-dimethylphenyl)-N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide (PubChem CID 30605747) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is N'-(3,4-dimethylphenyl)-N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide.

Molecular Properties

Compound NameN'-(3,4-dimethylphenyl)-N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide
PubChem CID30605747
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC NameN'-(3,4-dimethylphenyl)-N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide
SMILESCc1ccc(NC(=O)C(=O)NC[C@H](c2ccsc2)N2CCN(C)CC2)cc1C
InChIInChI=1S/C21H28N4O2S/c1-15-4-5-18(12-16(15)2)23-21(27)20(26)22-13-19(17-6-11-28-14-17)25-9-7-24(3)8-10-25/h4-6,11-12,14,19H,7-10,13H2,1-3H3,(H,22,26)(H,23,27)/t19-/m1/s1
InChIKeyMBAQENQYUWQUBU-LJQANCHMSA-N
XLogP2.41
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(2,5-dimethylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide
CID 16932322
N'-(3,4-dimethylphenyl)-N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30632170
N'-(3,4-dimethylphenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30631544
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3,4-dimethylphenyl)oxamide
CID 18583705
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-(3-fluoro-4-methylphenyl)oxamide
CID 16932663
N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-N'-(3-nitrophenyl)oxamide
CID 16932326
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3,5-dimethylphenyl)oxamide
CID 16932538
N'-(5-methyl-1,2-oxazol-3-yl)-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide
CID 30605445
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2,5-dimethylphenyl)oxamide
CID 16932607
N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30632372
N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]propanamide
CID 16931459
N-[(2S)-2-morpholin-4-yl-2-thiophen-3-ylethyl]-N'-(4-propan-2-ylphenyl)oxamide
CID 30606016

Frequently Asked Questions

What is the IUPAC name of N'-(3,4-dimethylphenyl)-N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide?
The IUPAC name of N'-(3,4-dimethylphenyl)-N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide (CID 30605747) is N'-(3,4-dimethylphenyl)-N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide.
What is the SMILES notation for N'-(3,4-dimethylphenyl)-N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide?
The canonical SMILES for N'-(3,4-dimethylphenyl)-N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide is Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccsc2)N2CCN(C)CC2)cc1C.
What is the InChIKey of N'-(3,4-dimethylphenyl)-N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide?
The InChIKey is MBAQENQYUWQUBU-LJQANCHMSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-15-4-5-18(12-16(15)2)23-21(27)20(26)22-13-19(17-6-11-28-14-17)25-9-7-24(3)8-10-25/h4-6,11-12,14,19H,7-10,13H2,1-3H3,(H,22,26)(H,23,27)/t19-/m1/s1.
What are the key properties of N'-(3,4-dimethylphenyl)-N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide?
N'-(3,4-dimethylphenyl)-N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide has a molecular weight of 400.55 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,4-dimethylphenyl)-N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide is sourced from PubChem (CID 30605747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).