1-(4-acetylpiperazin-1-yl)-3-[4-(2-fluorophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one

C21H20FN3O4S — CID 54571222

IUPAC1-(4-acetylpiperazin-1-yl)-3-[4-(2-fluorophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
SMILESCC(=O)N1CCN(C(=O)C=Cc2ccc(Sc3ccccc3F)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H20FN3O4S/c1-15(26)23-10-12-24(13-11-23)21(27)9-7-16-6-8-20(18(14-16)25(28)29)30-19-5-3-2-4-17(19)22/h2-9,14H,10-13H2,1H3
InChIKeyZXJQGPZXJFIPDO-UHFFFAOYSA-N
MW429.47 g/mol
LogP3.59
Rot. Bonds5

About 1-(4-acetylpiperazin-1-yl)-3-[4-(2-fluorophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one

1-(4-acetylpiperazin-1-yl)-3-[4-(2-fluorophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one (PubChem CID 54571222) has the molecular formula C21H20FN3O4S and a molecular weight of 429.47 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-3-[4-(2-fluorophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-3-[4-(2-fluorophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
PubChem CID54571222
Molecular FormulaC21H20FN3O4S
Molecular Weight429.47 g/mol
Exact Mass429.12
IUPAC Name1-(4-acetylpiperazin-1-yl)-3-[4-(2-fluorophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
SMILESCC(=O)N1CCN(C(=O)C=Cc2ccc(Sc3ccccc3F)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H20FN3O4S/c1-15(26)23-10-12-24(13-11-23)21(27)9-7-16-6-8-20(18(14-16)25(28)29)30-19-5-3-2-4-17(19)22/h2-9,14H,10-13H2,1H3
InChIKeyZXJQGPZXJFIPDO-UHFFFAOYSA-N
XLogP3.59
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-[4-(2-fluorophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-[4-(2-fluorophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one (CID 54571222) is 1-(4-acetylpiperazin-1-yl)-3-[4-(2-fluorophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-3-[4-(2-fluorophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-3-[4-(2-fluorophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one is CC(=O)N1CCN(C(=O)C=Cc2ccc(Sc3ccccc3F)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-3-[4-(2-fluorophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one?
The InChIKey is ZXJQGPZXJFIPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4S/c1-15(26)23-10-12-24(13-11-23)21(27)9-7-16-6-8-20(18(14-16)25(28)29)30-19-5-3-2-4-17(19)22/h2-9,14H,10-13H2,1H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-3-[4-(2-fluorophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one?
1-(4-acetylpiperazin-1-yl)-3-[4-(2-fluorophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one has a molecular weight of 429.47 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-3-[4-(2-fluorophenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one is sourced from PubChem (CID 54571222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).