N-[(2-chlorophenyl)methyl]-N'-[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide

C26H29ClN4O2S — CID 28821090

IUPACN-[(2-chlorophenyl)methyl]-N'-[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
SMILESC[C@H](NC(=O)C(=O)NCc1ccccc1Cl)[C@H](c1cccs1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H29ClN4O2S/c1-19(29-26(33)25(32)28-18-20-8-5-6-11-22(20)27)24(23-12-7-17-34-23)31-15-13-30(14-16-31)21-9-3-2-4-10-21/h2-12,17,19,24H,13-16,18H2,1H3,(H,28,32)(H,29,33)/t19-,24+/m0/s1
InChIKeyHPMSDHSJRLGHSD-YADARESESA-N
MW497.06 g/mol
LogP4.09
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-N'-[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide

N-[(2-chlorophenyl)methyl]-N'-[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide (PubChem CID 28821090) has the molecular formula C26H29ClN4O2S and a molecular weight of 497.06 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N'-[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-N'-[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
PubChem CID28821090
Molecular FormulaC26H29ClN4O2S
Molecular Weight497.06 g/mol
Exact Mass496.17
IUPAC NameN-[(2-chlorophenyl)methyl]-N'-[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
SMILESC[C@H](NC(=O)C(=O)NCc1ccccc1Cl)[C@H](c1cccs1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H29ClN4O2S/c1-19(29-26(33)25(32)28-18-20-8-5-6-11-22(20)27)24(23-12-7-17-34-23)31-15-13-30(14-16-31)21-9-3-2-4-10-21/h2-12,17,19,24H,13-16,18H2,1H3,(H,28,32)(H,29,33)/t19-,24+/m0/s1
InChIKeyHPMSDHSJRLGHSD-YADARESESA-N
XLogP4.09
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.06
LogP ≤ 54.09
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-chlorophenyl)methyl]-N'-(1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl)oxamide
CID 16806516
N-[(2-chlorophenyl)methyl]-N'-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]oxamide
CID 7110520
N'-[(1R,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-2-ylmethyl)oxamide
CID 28821069
N-[(2-methoxyphenyl)methyl]-N'-[(1R,2R)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28821390
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1S,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28821068
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-(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-[(2-methoxyphenyl)methyl]-N'-[(1R,2R)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28820820
3-methyl-N-[(1S,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]butanamide
CID 92665912
4-chloro-N-[1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide
CID 126851837

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N'-[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-N'-[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide (CID 28821090) is N-[(2-chlorophenyl)methyl]-N'-[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N'-[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-N'-[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide is C[C@H](NC(=O)C(=O)NCc1ccccc1Cl)[C@H](c1cccs1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-N'-[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide?
The InChIKey is HPMSDHSJRLGHSD-YADARESESA-N. The full InChI is InChI=1S/C26H29ClN4O2S/c1-19(29-26(33)25(32)28-18-20-8-5-6-11-22(20)27)24(23-12-7-17-34-23)31-15-13-30(14-16-31)21-9-3-2-4-10-21/h2-12,17,19,24H,13-16,18H2,1H3,(H,28,32)(H,29,33)/t19-,24+/m0/s1.
What are the key properties of N-[(2-chlorophenyl)methyl]-N'-[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide?
N-[(2-chlorophenyl)methyl]-N'-[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide has a molecular weight of 497.06 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-N'-[(1R,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide is sourced from PubChem (CID 28821090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).