[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate

C22H26N2O4S — CID 7649741

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
SMILESCc1cc(C(=O)CCC(=O)OCC(=O)N2CCN(c3ccccc3)CC2)c(C)s1
InChIInChI=1S/C22H26N2O4S/c1-16-14-19(17(2)29-16)20(25)8-9-22(27)28-15-21(26)24-12-10-23(11-13-24)18-6-4-3-5-7-18/h3-7,14H,8-13,15H2,1-2H3
InChIKeyNLSNWXSLAFFJBV-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.22
Rot. Bonds7

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (PubChem CID 7649741) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
PubChem CID7649741
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
SMILESCc1cc(C(=O)CCC(=O)OCC(=O)N2CCN(c3ccccc3)CC2)c(C)s1
InChIInChI=1S/C22H26N2O4S/c1-16-14-19(17(2)29-16)20(25)8-9-22(27)28-15-21(26)24-12-10-23(11-13-24)18-6-4-3-5-7-18/h3-7,14H,8-13,15H2,1-2H3
InChIKeyNLSNWXSLAFFJBV-UHFFFAOYSA-N
XLogP3.22
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (CID 7649741) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is Cc1cc(C(=O)CCC(=O)OCC(=O)N2CCN(c3ccccc3)CC2)c(C)s1.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The InChIKey is NLSNWXSLAFFJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-16-14-19(17(2)29-16)20(25)8-9-22(27)28-15-21(26)24-12-10-23(11-13-24)18-6-4-3-5-7-18/h3-7,14H,8-13,15H2,1-2H3.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate has a molecular weight of 414.53 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is sourced from PubChem (CID 7649741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).