N-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide

C22H31N3O3S — CID 3238662

IUPACN-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide
SMILESCCN1CCN(C(c2cccs2)C(C)NC(=O)c2cccc(OC)c2OC)CC1
InChIInChI=1S/C22H31N3O3S/c1-5-24-11-13-25(14-12-24)20(19-10-7-15-29-19)16(2)23-22(26)17-8-6-9-18(27-3)21(17)28-4/h6-10,15-16,20H,5,11-14H2,1-4H3,(H,23,26)
InChIKeyJGRZWCOBOHKORQ-UHFFFAOYSA-N
MW417.58 g/mol
LogP3.26
Rot. Bonds8

About N-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide

N-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide (PubChem CID 3238662) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is N-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide.

Molecular Properties

Compound NameN-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide
PubChem CID3238662
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC NameN-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide
SMILESCCN1CCN(C(c2cccs2)C(C)NC(=O)c2cccc(OC)c2OC)CC1
InChIInChI=1S/C22H31N3O3S/c1-5-24-11-13-25(14-12-24)20(19-10-7-15-29-19)16(2)23-22(26)17-8-6-9-18(27-3)21(17)28-4/h6-10,15-16,20H,5,11-14H2,1-4H3,(H,23,26)
InChIKeyJGRZWCOBOHKORQ-UHFFFAOYSA-N
XLogP3.26
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide?
The IUPAC name of N-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide (CID 3238662) is N-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide.
What is the SMILES notation for N-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide?
The canonical SMILES for N-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide is CCN1CCN(C(c2cccs2)C(C)NC(=O)c2cccc(OC)c2OC)CC1.
What is the InChIKey of N-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide?
The InChIKey is JGRZWCOBOHKORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-5-24-11-13-25(14-12-24)20(19-10-7-15-29-19)16(2)23-22(26)17-8-6-9-18(27-3)21(17)28-4/h6-10,15-16,20H,5,11-14H2,1-4H3,(H,23,26).
What are the key properties of N-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide?
N-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide has a molecular weight of 417.58 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,3-dimethoxybenzamide is sourced from PubChem (CID 3238662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).