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

C27H32N4O2S — CID 30675335

IUPACN-benzyl-N'-[(1R,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
SMILESC[C@H](NC(=O)C(=O)NCc1ccccc1)[C@H](c1cccs1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H32N4O2S/c1-21(29-27(33)26(32)28-19-22-9-4-2-5-10-22)25(24-13-8-18-34-24)31-16-14-30(15-17-31)20-23-11-6-3-7-12-23/h2-13,18,21,25H,14-17,19-20H2,1H3,(H,28,32)(H,29,33)/t21-,25+/m0/s1
InChIKeyMLIUCZJMQKAQOK-SQJMNOBHSA-N
MW476.65 g/mol
LogP3.43
Rot. Bonds8

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

N-benzyl-N'-[(1R,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide (PubChem CID 30675335) has the molecular formula C27H32N4O2S and a molecular weight of 476.65 g/mol. Its IUPAC name is N-benzyl-N'-[(1R,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide.

Molecular Properties

Compound NameN-benzyl-N'-[(1R,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
PubChem CID30675335
Molecular FormulaC27H32N4O2S
Molecular Weight476.65 g/mol
Exact Mass476.22
IUPAC NameN-benzyl-N'-[(1R,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
SMILESC[C@H](NC(=O)C(=O)NCc1ccccc1)[C@H](c1cccs1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H32N4O2S/c1-21(29-27(33)26(32)28-19-22-9-4-2-5-10-22)25(24-13-8-18-34-24)31-16-14-30(15-17-31)20-23-11-6-3-7-12-23/h2-13,18,21,25H,14-17,19-20H2,1H3,(H,28,32)(H,29,33)/t21-,25+/m0/s1
InChIKeyMLIUCZJMQKAQOK-SQJMNOBHSA-N
XLogP3.43
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.65
LogP ≤ 53.43
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'-[(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-[(4-methoxyphenyl)methyl]oxamide
CID 28821141
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-(2-morpholin-4-ylethyl)oxamide
CID 92766668
N-[(1S,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide
CID 7110824
N-[(1S,2R)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiophene-2-carboxamide
CID 29181343
N-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiophene-2-carboxamide
CID 3245545
N-[(1R,2R)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiophene-2-carboxamide
CID 29181337
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-[(4-methoxyphenyl)methyl]-N'-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 20866354
N-[(4-methoxyphenyl)methyl]-N'-[(1R,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 92665794
N-[(4-methoxyphenyl)methyl]-N'-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 92665796

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-[(1R,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide?
The IUPAC name of N-benzyl-N'-[(1R,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide (CID 30675335) is N-benzyl-N'-[(1R,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide.
What is the SMILES notation for N-benzyl-N'-[(1R,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide?
The canonical SMILES for N-benzyl-N'-[(1R,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide is C[C@H](NC(=O)C(=O)NCc1ccccc1)[C@H](c1cccs1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-benzyl-N'-[(1R,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide?
The InChIKey is MLIUCZJMQKAQOK-SQJMNOBHSA-N. The full InChI is InChI=1S/C27H32N4O2S/c1-21(29-27(33)26(32)28-19-22-9-4-2-5-10-22)25(24-13-8-18-34-24)31-16-14-30(15-17-31)20-23-11-6-3-7-12-23/h2-13,18,21,25H,14-17,19-20H2,1H3,(H,28,32)(H,29,33)/t21-,25+/m0/s1.
What are the key properties of N-benzyl-N'-[(1R,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide?
N-benzyl-N'-[(1R,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide has a molecular weight of 476.65 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-[(1R,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide is sourced from PubChem (CID 30675335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).