[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3-(furan-2-ylmethylsulfanyl)prop-2-enoate

C20H21N3O6S — CID 71849959

IUPAC[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3-(furan-2-ylmethylsulfanyl)prop-2-enoate
SMILESO=C(C=CSCc1ccco1)OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H21N3O6S/c24-19(14-29-20(25)7-13-30-15-18-2-1-12-28-18)22-10-8-21(9-11-22)16-3-5-17(6-4-16)23(26)27/h1-7,12-13H,8-11,14-15H2
InChIKeyIPPLYRBIUQDMNB-UHFFFAOYSA-N
MW431.47 g/mol
LogP2.83
Rot. Bonds8

About [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3-(furan-2-ylmethylsulfanyl)prop-2-enoate

[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3-(furan-2-ylmethylsulfanyl)prop-2-enoate (PubChem CID 71849959) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3-(furan-2-ylmethylsulfanyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3-(furan-2-ylmethylsulfanyl)prop-2-enoate
PubChem CID71849959
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Name[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3-(furan-2-ylmethylsulfanyl)prop-2-enoate
SMILESO=C(C=CSCc1ccco1)OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H21N3O6S/c24-19(14-29-20(25)7-13-30-15-18-2-1-12-28-18)22-10-8-21(9-11-22)16-3-5-17(6-4-16)23(26)27/h1-7,12-13H,8-11,14-15H2
InChIKeyIPPLYRBIUQDMNB-UHFFFAOYSA-N
XLogP2.83
TPSA106.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16617844
N-[(2S)-4-(furan-2-yl)butan-2-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 41355631
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 46795796
2-benzylsulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 3920924
4-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 79203278
1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]sulfanylpropan-1-one
CID 4166020
1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 7921184
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 27775312
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 1-(3-chlorophenyl)cyclobutane-1-carboxylate
CID 55538064
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
CID 42983121
2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]propanedioic acid
CID 68508509

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3-(furan-2-ylmethylsulfanyl)prop-2-enoate?
The IUPAC name of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3-(furan-2-ylmethylsulfanyl)prop-2-enoate (CID 71849959) is [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3-(furan-2-ylmethylsulfanyl)prop-2-enoate.
What is the SMILES notation for [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3-(furan-2-ylmethylsulfanyl)prop-2-enoate?
The canonical SMILES for [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3-(furan-2-ylmethylsulfanyl)prop-2-enoate is O=C(C=CSCc1ccco1)OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3-(furan-2-ylmethylsulfanyl)prop-2-enoate?
The InChIKey is IPPLYRBIUQDMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S/c24-19(14-29-20(25)7-13-30-15-18-2-1-12-28-18)22-10-8-21(9-11-22)16-3-5-17(6-4-16)23(26)27/h1-7,12-13H,8-11,14-15H2.
What are the key properties of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3-(furan-2-ylmethylsulfanyl)prop-2-enoate?
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3-(furan-2-ylmethylsulfanyl)prop-2-enoate has a molecular weight of 431.47 g/mol, XLogP of 2.83, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3-(furan-2-ylmethylsulfanyl)prop-2-enoate is sourced from PubChem (CID 71849959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).