N'-[(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(2-morpholin-4-ylethyl)oxamide

C26H37N5O3S — CID 92766668

IUPACN'-[(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(2-morpholin-4-ylethyl)oxamide
SMILESC[C@H](NC(=O)C(=O)NCCN1CCOCC1)[C@@H](c1cccs1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H37N5O3S/c1-21(28-26(33)25(32)27-9-10-29-15-17-34-18-16-29)24(23-8-5-19-35-23)31-13-11-30(12-14-31)20-22-6-3-2-4-7-22/h2-8,19,21,24H,9-18,20H2,1H3,(H,27,32)(H,28,33)/t21-,24-/m0/s1
InChIKeyIXSCCTHVLGDIGQ-URXFXBBRSA-N
MW499.68 g/mol
LogP1.56
Rot. Bonds9

About N'-[(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(2-morpholin-4-ylethyl)oxamide

N'-[(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(2-morpholin-4-ylethyl)oxamide (PubChem CID 92766668) has the molecular formula C26H37N5O3S and a molecular weight of 499.68 g/mol. Its IUPAC name is N'-[(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(2-morpholin-4-ylethyl)oxamide.

Molecular Properties

Compound NameN'-[(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(2-morpholin-4-ylethyl)oxamide
PubChem CID92766668
Molecular FormulaC26H37N5O3S
Molecular Weight499.68 g/mol
Exact Mass499.26
IUPAC NameN'-[(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(2-morpholin-4-ylethyl)oxamide
SMILESC[C@H](NC(=O)C(=O)NCCN1CCOCC1)[C@@H](c1cccs1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H37N5O3S/c1-21(28-26(33)25(32)27-9-10-29-15-17-34-18-16-29)24(23-8-5-19-35-23)31-13-11-30(12-14-31)20-22-6-3-2-4-7-22/h2-8,19,21,24H,9-18,20H2,1H3,(H,27,32)(H,28,33)/t21-,24-/m0/s1
InChIKeyIXSCCTHVLGDIGQ-URXFXBBRSA-N
XLogP1.56
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 51.56
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-(2-morpholin-4-ylethyl)-N'-[(1S,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28821063
N-benzyl-N'-[(1R,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 30675335
N'-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-(2-morpholin-4-ylethyl)oxamide
CID 92665947
N-[(1R,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]propanamide
CID 7110794
N'-[(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-methoxyphenyl)methyl]oxamide
CID 28821141
N-[(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide
CID 7110824
N-[(1R,2R)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiophene-2-carboxamide
CID 29181337
N-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiophene-2-carboxamide
CID 3245545
N-[(1S,2R)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiophene-2-carboxamide
CID 29181343
N-[(2-chlorophenyl)methyl]-N'-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]oxamide
CID 7110520
N-[(2-chlorophenyl)methyl]-N'-(1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl)oxamide
CID 16806516
N-[(4-fluorophenyl)methyl]-N'-[(1R,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]oxamide
CID 92665747

Frequently Asked Questions

What is the IUPAC name of N'-[(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(2-morpholin-4-ylethyl)oxamide?
The IUPAC name of N'-[(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(2-morpholin-4-ylethyl)oxamide (CID 92766668) is N'-[(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(2-morpholin-4-ylethyl)oxamide.
What is the SMILES notation for N'-[(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(2-morpholin-4-ylethyl)oxamide?
The canonical SMILES for N'-[(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(2-morpholin-4-ylethyl)oxamide is C[C@H](NC(=O)C(=O)NCCN1CCOCC1)[C@@H](c1cccs1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N'-[(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(2-morpholin-4-ylethyl)oxamide?
The InChIKey is IXSCCTHVLGDIGQ-URXFXBBRSA-N. The full InChI is InChI=1S/C26H37N5O3S/c1-21(28-26(33)25(32)27-9-10-29-15-17-34-18-16-29)24(23-8-5-19-35-23)31-13-11-30(12-14-31)20-22-6-3-2-4-7-22/h2-8,19,21,24H,9-18,20H2,1H3,(H,27,32)(H,28,33)/t21-,24-/m0/s1.
What are the key properties of N'-[(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(2-morpholin-4-ylethyl)oxamide?
N'-[(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(2-morpholin-4-ylethyl)oxamide has a molecular weight of 499.68 g/mol, XLogP of 1.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(2-morpholin-4-ylethyl)oxamide is sourced from PubChem (CID 92766668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).