[5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophen-2-yl] propanoate

C20H25N3O3S — CID 91363189

IUPAC[5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophen-2-yl] propanoate
SMILESCCC(=O)Oc1ccc(CCc2ccc(N3CCN(C(C)=O)CC3)cn2)s1
InChIInChI=1S/C20H25N3O3S/c1-3-19(25)26-20-9-8-18(27-20)7-5-16-4-6-17(14-21-16)23-12-10-22(11-13-23)15(2)24/h4,6,8-9,14H,3,5,7,10-13H2,1-2H3
InChIKeyMSDKCPIEXXZZDW-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.91
Rot. Bonds6

About [5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophen-2-yl] propanoate

[5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophen-2-yl] propanoate (PubChem CID 91363189) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is [5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophen-2-yl] propanoate.

Molecular Properties

Compound Name[5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophen-2-yl] propanoate
PubChem CID91363189
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name[5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophen-2-yl] propanoate
SMILESCCC(=O)Oc1ccc(CCc2ccc(N3CCN(C(C)=O)CC3)cn2)s1
InChIInChI=1S/C20H25N3O3S/c1-3-19(25)26-20-9-8-18(27-20)7-5-16-4-6-17(14-21-16)23-12-10-22(11-13-23)15(2)24/h4,6,8-9,14H,3,5,7,10-13H2,1-2H3
InChIKeyMSDKCPIEXXZZDW-UHFFFAOYSA-N
XLogP2.91
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophen-2-yl] propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophen-2-yl] propanoate?
The IUPAC name of [5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophen-2-yl] propanoate (CID 91363189) is [5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophen-2-yl] propanoate.
What is the SMILES notation for [5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophen-2-yl] propanoate?
The canonical SMILES for [5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophen-2-yl] propanoate is CCC(=O)Oc1ccc(CCc2ccc(N3CCN(C(C)=O)CC3)cn2)s1.
What is the InChIKey of [5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophen-2-yl] propanoate?
The InChIKey is MSDKCPIEXXZZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-3-19(25)26-20-9-8-18(27-20)7-5-16-4-6-17(14-21-16)23-12-10-22(11-13-23)15(2)24/h4,6,8-9,14H,3,5,7,10-13H2,1-2H3.
What are the key properties of [5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophen-2-yl] propanoate?
[5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophen-2-yl] propanoate has a molecular weight of 387.51 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophen-2-yl] propanoate is sourced from PubChem (CID 91363189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).