N'-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-2-ylmethyl)oxamide

C25H29N5O2S — CID 28821069

IUPACN'-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-2-ylmethyl)oxamide
SMILESC[C@@H](NC(=O)C(=O)NCc1ccccn1)[C@H](c1cccs1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H29N5O2S/c1-19(28-25(32)24(31)27-18-20-8-5-6-12-26-20)23(22-11-7-17-33-22)30-15-13-29(14-16-30)21-9-3-2-4-10-21/h2-12,17,19,23H,13-16,18H2,1H3,(H,27,31)(H,28,32)/t19-,23-/m1/s1
InChIKeyQQDYYQLBYLDUKB-AUSIDOKSSA-N
MW463.61 g/mol
LogP2.83
Rot. Bonds7

About N'-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-2-ylmethyl)oxamide

N'-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-2-ylmethyl)oxamide (PubChem CID 28821069) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is N'-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-2-ylmethyl)oxamide
PubChem CID28821069
Molecular FormulaC25H29N5O2S
Molecular Weight463.61 g/mol
Exact Mass463.20
IUPAC NameN'-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-2-ylmethyl)oxamide
SMILESC[C@@H](NC(=O)C(=O)NCc1ccccn1)[C@H](c1cccs1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H29N5O2S/c1-19(28-25(32)24(31)27-18-20-8-5-6-12-26-20)23(22-11-7-17-33-22)30-15-13-29(14-16-30)21-9-3-2-4-10-21/h2-12,17,19,23H,13-16,18H2,1H3,(H,27,31)(H,28,32)/t19-,23-/m1/s1
InChIKeyQQDYYQLBYLDUKB-AUSIDOKSSA-N
XLogP2.83
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[(1S,2R)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-2-ylmethyl)oxamide
CID 92665861
N-[(2-chlorophenyl)methyl]-N'-[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28821090
N-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]propanamide
CID 28821094
ethyl 2-oxo-2-[[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]amino]acetate
CID 51862586
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1S,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28821068
N-(2-morpholin-4-ylethyl)-N'-[(1S,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28821063
3-methyl-N-[(1S,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]butanamide
CID 92665912
N-benzyl-N'-[(1R,2S)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 30675335
N-[(2-methoxyphenyl)methyl]-N'-[(1R,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28821390
phenyl N-[1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]carbamate
CID 6710506
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 98142628
N-[2-(1H-indol-3-yl)ethyl]-N'-[1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 20866396

Frequently Asked Questions

What is the IUPAC name of N'-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-2-ylmethyl)oxamide?
The IUPAC name of N'-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-2-ylmethyl)oxamide (CID 28821069) is N'-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-2-ylmethyl)oxamide.
What is the SMILES notation for N'-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-2-ylmethyl)oxamide?
The canonical SMILES for N'-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-2-ylmethyl)oxamide is C[C@@H](NC(=O)C(=O)NCc1ccccn1)[C@H](c1cccs1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of N'-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-2-ylmethyl)oxamide?
The InChIKey is QQDYYQLBYLDUKB-AUSIDOKSSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-19(28-25(32)24(31)27-18-20-8-5-6-12-26-20)23(22-11-7-17-33-22)30-15-13-29(14-16-30)21-9-3-2-4-10-21/h2-12,17,19,23H,13-16,18H2,1H3,(H,27,31)(H,28,32)/t19-,23-/m1/s1.
What are the key properties of N'-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-2-ylmethyl)oxamide?
N'-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-2-ylmethyl)oxamide has a molecular weight of 463.61 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-2-ylmethyl)oxamide is sourced from PubChem (CID 28821069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).