3-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one

C19H19N5O5S — CID 24514739

IUPAC3-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
SMILESO=C(CCn1nc(-c2cccs2)oc1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H19N5O5S/c25-17(7-8-23-19(26)29-18(20-23)16-2-1-13-30-16)22-11-9-21(10-12-22)14-3-5-15(6-4-14)24(27)28/h1-6,13H,7-12H2
InChIKeyHYJDVSVZWQOFOV-UHFFFAOYSA-N
MW429.46 g/mol
LogP2.21
Rot. Bonds6

About 3-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one

3-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one (PubChem CID 24514739) has the molecular formula C19H19N5O5S and a molecular weight of 429.46 g/mol. Its IUPAC name is 3-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
PubChem CID24514739
Molecular FormulaC19H19N5O5S
Molecular Weight429.46 g/mol
Exact Mass429.11
IUPAC Name3-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
SMILESO=C(CCn1nc(-c2cccs2)oc1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H19N5O5S/c25-17(7-8-23-19(26)29-18(20-23)16-2-1-13-30-16)22-11-9-21(10-12-22)14-3-5-15(6-4-14)24(27)28/h1-6,13H,7-12H2
InChIKeyHYJDVSVZWQOFOV-UHFFFAOYSA-N
XLogP2.21
TPSA114.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

3-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 94448175
3-[2-(5-nitro-2-oxo-1-pyridinyl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 75446412
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
CID 24522594
1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]sulfanylpropan-1-one
CID 4166020
3-[3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 47094529
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 27687434
1-[4-(3-nitrophenyl)piperazin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one
CID 55848573
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 27775312
(1R,2S,6S,7R)-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98177219
4-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 79203278
N-methyl-1-[2-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)acetyl]piperidine-4-carboxamide
CID 43064107

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one (CID 24514739) is 3-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one is O=C(CCn1nc(-c2cccs2)oc1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 3-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The InChIKey is HYJDVSVZWQOFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O5S/c25-17(7-8-23-19(26)29-18(20-23)16-2-1-13-30-16)22-11-9-21(10-12-22)14-3-5-15(6-4-14)24(27)28/h1-6,13H,7-12H2.
What are the key properties of 3-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
3-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one has a molecular weight of 429.46 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 24514739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).