(E)-1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one

C22H19FN4O3S — CID 90491127

IUPAC(E)-1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCCC(c2nnc(-c3ccccc3F)s2)C1
InChIInChI=1S/C22H19FN4O3S/c23-19-6-2-1-5-18(19)22-25-24-21(31-22)16-4-3-13-26(14-16)20(28)12-9-15-7-10-17(11-8-15)27(29)30/h1-2,5-12,16H,3-4,13-14H2/b12-9+
InChIKeyUICDVNNQMXXAEE-FMIVXFBMSA-N
MW438.48 g/mol
LogP4.67
Rot. Bonds5

About (E)-1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one

(E)-1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 90491127) has the molecular formula C22H19FN4O3S and a molecular weight of 438.48 g/mol. Its IUPAC name is (E)-1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID90491127
Molecular FormulaC22H19FN4O3S
Molecular Weight438.48 g/mol
Exact Mass438.12
IUPAC Name(E)-1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCCC(c2nnc(-c3ccccc3F)s2)C1
InChIInChI=1S/C22H19FN4O3S/c23-19-6-2-1-5-18(19)22-25-24-21(31-22)16-4-3-13-26(14-16)20(28)12-9-15-7-10-17(11-8-15)27(29)30/h1-2,5-12,16H,3-4,13-14H2/b12-9+
InChIKeyUICDVNNQMXXAEE-FMIVXFBMSA-N
XLogP4.67
TPSA89.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

(E)-3-(2-chlorophenyl)-1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 71793094
N-cyclopentyl-3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide
CID 90540320
N-(2-fluorophenyl)-3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide
CID 90491194
1-(3-hydroxypiperidin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 74873981
(4-bromophenyl)-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone
CID 90491079
[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(4-phenylphenyl)methanone
CID 121069798
1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 90540311
1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-propylpentan-1-one
CID 90540298
6-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]-2-methylpyridazin-3-one
CID 71780374
1-benzofuran-2-yl-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone
CID 90491115
1-[3-(methylamino)piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 76946195
(3-bromophenyl)-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone
CID 90491078

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one (CID 90491127) is (E)-1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCCC(c2nnc(-c3ccccc3F)s2)C1.
What is the InChIKey of (E)-1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is UICDVNNQMXXAEE-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H19FN4O3S/c23-19-6-2-1-5-18(19)22-25-24-21(31-22)16-4-3-13-26(14-16)20(28)12-9-15-7-10-17(11-8-15)27(29)30/h1-2,5-12,16H,3-4,13-14H2/b12-9+.
What are the key properties of (E)-1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
(E)-1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 438.48 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 90491127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).