N-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,6-difluorobenzamide

C20H25F2N3OS — CID 3237268

IUPACN-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,6-difluorobenzamide
SMILESCCN1CCN(C(c2cccs2)C(C)NC(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C20H25F2N3OS/c1-3-24-9-11-25(12-10-24)19(17-8-5-13-27-17)14(2)23-20(26)18-15(21)6-4-7-16(18)22/h4-8,13-14,19H,3,9-12H2,1-2H3,(H,23,26)
InChIKeyJIVMIQYHTKQFAV-UHFFFAOYSA-N
MW393.50 g/mol
LogP3.52
Rot. Bonds6

About N-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,6-difluorobenzamide

N-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,6-difluorobenzamide (PubChem CID 3237268) has the molecular formula C20H25F2N3OS and a molecular weight of 393.50 g/mol. Its IUPAC name is N-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,6-difluorobenzamide
PubChem CID3237268
Molecular FormulaC20H25F2N3OS
Molecular Weight393.50 g/mol
Exact Mass393.17
IUPAC NameN-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,6-difluorobenzamide
SMILESCCN1CCN(C(c2cccs2)C(C)NC(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C20H25F2N3OS/c1-3-24-9-11-25(12-10-24)19(17-8-5-13-27-17)14(2)23-20(26)18-15(21)6-4-7-16(18)22/h4-8,13-14,19H,3,9-12H2,1-2H3,(H,23,26)
InChIKeyJIVMIQYHTKQFAV-UHFFFAOYSA-N
XLogP3.52
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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]-2,6-difluorobenzamide?
The IUPAC name of N-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,6-difluorobenzamide (CID 3237268) is N-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,6-difluorobenzamide is CCN1CCN(C(c2cccs2)C(C)NC(=O)c2c(F)cccc2F)CC1.
What is the InChIKey of N-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,6-difluorobenzamide?
The InChIKey is JIVMIQYHTKQFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3OS/c1-3-24-9-11-25(12-10-24)19(17-8-5-13-27-17)14(2)23-20(26)18-15(21)6-4-7-16(18)22/h4-8,13-14,19H,3,9-12H2,1-2H3,(H,23,26).
What are the key properties of N-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,6-difluorobenzamide?
N-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,6-difluorobenzamide has a molecular weight of 393.50 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 3237268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).