1-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide

C20H18FN3O3S — CID 1332553

IUPAC1-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C2=NC(=O)/C(=C/c3ccc(-c4ccc(F)cc4)o3)S2)CC1
InChIInChI=1S/C20H18FN3O3S/c21-14-3-1-12(2-4-14)16-6-5-15(27-16)11-17-19(26)23-20(28-17)24-9-7-13(8-10-24)18(22)25/h1-6,11,13H,7-10H2,(H2,22,25)/b17-11-
InChIKeyMCRLBRNXCDKTPQ-BOPFTXTBSA-N
MW399.45 g/mol
LogP3.25
Rot. Bonds3

About 1-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide

1-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide (PubChem CID 1332553) has the molecular formula C20H18FN3O3S and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide
PubChem CID1332553
Molecular FormulaC20H18FN3O3S
Molecular Weight399.45 g/mol
Exact Mass399.11
IUPAC Name1-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C2=NC(=O)/C(=C/c3ccc(-c4ccc(F)cc4)o3)S2)CC1
InChIInChI=1S/C20H18FN3O3S/c21-14-3-1-12(2-4-14)16-6-5-15(27-16)11-17-19(26)23-20(28-17)24-9-7-13(8-10-24)18(22)25/h1-6,11,13H,7-10H2,(H2,22,25)/b17-11-
InChIKeyMCRLBRNXCDKTPQ-BOPFTXTBSA-N
XLogP3.25
TPSA88.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(5-phenylfuran-2-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 936576
(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 6517590
(5Z)-5-[[5-(4-methylphenyl)furan-2-yl]methylidene]-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one
CID 2027541
2-morpholin-4-yl-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazol-4-one
CID 3126408
N-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 7046594
1-[5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 91945310
2-(4-methylpiperazin-1-yl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 1423604
2-piperidin-1-yl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 4006570
1-[5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
CID 4315609
ethyl 1-[5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate
CID 4893261
5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 5089490
1-[(5Z)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 34309939

Frequently Asked Questions

What is the IUPAC name of 1-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide (CID 1332553) is 1-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide is NC(=O)C1CCN(C2=NC(=O)/C(=C/c3ccc(-c4ccc(F)cc4)o3)S2)CC1.
What is the InChIKey of 1-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is MCRLBRNXCDKTPQ-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H18FN3O3S/c21-14-3-1-12(2-4-14)16-6-5-15(27-16)11-17-19(26)23-20(28-17)24-9-7-13(8-10-24)18(22)25/h1-6,11,13H,7-10H2,(H2,22,25)/b17-11-.
What are the key properties of 1-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide?
1-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 399.45 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5Z)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 1332553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).