N-[2-(diethylamino)ethyl]-N'-[(1R,2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide

C26H39N5O3S — CID 28821456

IUPACN-[2-(diethylamino)ethyl]-N'-[(1R,2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
SMILESCCN(CC)CCNC(=O)C(=O)N[C@@H](C)[C@H](c1cccs1)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C26H39N5O3S/c1-5-29(6-2)14-13-27-25(32)26(33)28-20(3)24(23-12-9-19-35-23)31-17-15-30(16-18-31)21-10-7-8-11-22(21)34-4/h7-12,19-20,24H,5-6,13-18H2,1-4H3,(H,27,32)(H,28,33)/t20-,24+/m0/s1
InChIKeyYKSZQKMGCLKIQI-GBXCKJPGSA-N
MW501.70 g/mol
LogP2.58
Rot. Bonds11

About N-[2-(diethylamino)ethyl]-N'-[(1R,2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide

N-[2-(diethylamino)ethyl]-N'-[(1R,2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide (PubChem CID 28821456) has the molecular formula C26H39N5O3S and a molecular weight of 501.70 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N'-[(1R,2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N'-[(1R,2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
PubChem CID28821456
Molecular FormulaC26H39N5O3S
Molecular Weight501.70 g/mol
Exact Mass501.28
IUPAC NameN-[2-(diethylamino)ethyl]-N'-[(1R,2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
SMILESCCN(CC)CCNC(=O)C(=O)N[C@@H](C)[C@H](c1cccs1)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C26H39N5O3S/c1-5-29(6-2)14-13-27-25(32)26(33)28-20(3)24(23-12-9-19-35-23)31-17-15-30(16-18-31)21-10-7-8-11-22(21)34-4/h7-12,19-20,24H,5-6,13-18H2,1-4H3,(H,27,32)(H,28,33)/t20-,24+/m0/s1
InChIKeyYKSZQKMGCLKIQI-GBXCKJPGSA-N
XLogP2.58
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.70
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-N'-[(1S,2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28821485
N-[(4-methoxyphenyl)methyl]-N'-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 20866521
N-[2-(1H-indol-3-yl)ethyl]-N'-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 98209356
N-[2-(1H-indol-3-yl)ethyl]-N'-[(1S,2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 98209355
N-(1,3-benzodioxol-5-ylmethyl)-N'-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 20866522
N'-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[(2-methoxyphenyl)methyl]oxamide
CID 92665962
4-methoxy-N-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide
CID 41144112
4-fluoro-N-[(1R,2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide
CID 28821525
N-[2-(dimethylamino)ethyl]-N'-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 20866486
2-(3,4-dimethoxyphenyl)-N-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]acetamide
CID 28821534
N-[(2-methoxyphenyl)methyl]-N'-[(1R,2R)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28820820
N-[(1S,2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]furan-2-carboxamide
CID 92666028

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N'-[(1R,2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N'-[(1R,2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide (CID 28821456) is N-[2-(diethylamino)ethyl]-N'-[(1R,2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N'-[(1R,2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N'-[(1R,2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide is CCN(CC)CCNC(=O)C(=O)N[C@@H](C)[C@H](c1cccs1)N1CCN(c2ccccc2OC)CC1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N'-[(1R,2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide?
The InChIKey is YKSZQKMGCLKIQI-GBXCKJPGSA-N. The full InChI is InChI=1S/C26H39N5O3S/c1-5-29(6-2)14-13-27-25(32)26(33)28-20(3)24(23-12-9-19-35-23)31-17-15-30(16-18-31)21-10-7-8-11-22(21)34-4/h7-12,19-20,24H,5-6,13-18H2,1-4H3,(H,27,32)(H,28,33)/t20-,24+/m0/s1.
What are the key properties of N-[2-(diethylamino)ethyl]-N'-[(1R,2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide?
N-[2-(diethylamino)ethyl]-N'-[(1R,2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide has a molecular weight of 501.70 g/mol, XLogP of 2.58, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N'-[(1R,2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide is sourced from PubChem (CID 28821456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).