N'-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-3-ylmethyl)oxamide

C26H31N5O3S — CID 20866524

IUPACN'-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-3-ylmethyl)oxamide
SMILESCOc1ccccc1N1CCN(C(c2cccs2)C(C)NC(=O)C(=O)NCc2cccnc2)CC1
InChIInChI=1S/C26H31N5O3S/c1-19(29-26(33)25(32)28-18-20-7-5-11-27-17-20)24(23-10-6-16-35-23)31-14-12-30(13-15-31)21-8-3-4-9-22(21)34-2/h3-11,16-17,19,24H,12-15,18H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyXQHFUKWHASEBBU-UHFFFAOYSA-N
MW493.63 g/mol
LogP2.84
Rot. Bonds8

About N'-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-3-ylmethyl)oxamide

N'-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-3-ylmethyl)oxamide (PubChem CID 20866524) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is N'-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-3-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-3-ylmethyl)oxamide
PubChem CID20866524
Molecular FormulaC26H31N5O3S
Molecular Weight493.63 g/mol
Exact Mass493.21
IUPAC NameN'-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-3-ylmethyl)oxamide
SMILESCOc1ccccc1N1CCN(C(c2cccs2)C(C)NC(=O)C(=O)NCc2cccnc2)CC1
InChIInChI=1S/C26H31N5O3S/c1-19(29-26(33)25(32)28-18-20-7-5-11-27-17-20)24(23-10-6-16-35-23)31-14-12-30(13-15-31)21-8-3-4-9-22(21)34-2/h3-11,16-17,19,24H,12-15,18H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyXQHFUKWHASEBBU-UHFFFAOYSA-N
XLogP2.84
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-3-ylmethyl)oxamide?
The IUPAC name of N'-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-3-ylmethyl)oxamide (CID 20866524) is N'-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-3-ylmethyl)oxamide.
What is the SMILES notation for N'-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-3-ylmethyl)oxamide?
The canonical SMILES for N'-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-3-ylmethyl)oxamide is COc1ccccc1N1CCN(C(c2cccs2)C(C)NC(=O)C(=O)NCc2cccnc2)CC1.
What is the InChIKey of N'-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-3-ylmethyl)oxamide?
The InChIKey is XQHFUKWHASEBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3S/c1-19(29-26(33)25(32)28-18-20-7-5-11-27-17-20)24(23-10-6-16-35-23)31-14-12-30(13-15-31)21-8-3-4-9-22(21)34-2/h3-11,16-17,19,24H,12-15,18H2,1-2H3,(H,28,32)(H,29,33).
What are the key properties of N'-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-3-ylmethyl)oxamide?
N'-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-3-ylmethyl)oxamide has a molecular weight of 493.63 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-3-ylmethyl)oxamide is sourced from PubChem (CID 20866524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).