2-amino-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-1,3-thiazol-4-one

C15H16FN3OS — CID 3942490

IUPAC2-amino-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)C(=Cc2ccc(N3CCCCC3)c(F)c2)S1
InChIInChI=1S/C15H16FN3OS/c16-11-8-10(9-13-14(20)18-15(17)21-13)4-5-12(11)19-6-2-1-3-7-19/h4-5,8-9H,1-3,6-7H2,(H2,17,18,20)
InChIKeyNVUMUVKTUYIVRO-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.74
Rot. Bonds2

About 2-amino-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-1,3-thiazol-4-one

2-amino-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 3942490) has the molecular formula C15H16FN3OS and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-amino-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-amino-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID3942490
Molecular FormulaC15H16FN3OS
Molecular Weight305.38 g/mol
Exact Mass305.10
IUPAC Name2-amino-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)C(=Cc2ccc(N3CCCCC3)c(F)c2)S1
InChIInChI=1S/C15H16FN3OS/c16-11-8-10(9-13-14(20)18-15(17)21-13)4-5-12(11)19-6-2-1-3-7-19/h4-5,8-9H,1-3,6-7H2,(H2,17,18,20)
InChIKeyNVUMUVKTUYIVRO-UHFFFAOYSA-N
XLogP2.74
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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)-2-amino-5-[(3-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-thiazol-4-one
CID 7346432
(5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 126082261
2-amino-5-[(2,5-dimethyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazol-4-one
CID 3892718
3-ethyl-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3895030
(5E)-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126109593
(5Z)-2-amino-5-[[4-(4-oxopiperidin-1-yl)phenyl]methylidene]-1,3-thiazol-4-one
CID 12965952
(5Z)-5-[(3-fluorophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 8815060
(5Z)-2-(4-fluorophenyl)imino-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137076549
(5Z)-5-[[3-[(Z)-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-ylidene)methyl]phenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 30230258
(5Z)-5-[[4-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinolin-6-yl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 86279644
4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzaldehyde
CID 1201096
2-amino-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 2828980

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-amino-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-1,3-thiazol-4-one (CID 3942490) is 2-amino-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-amino-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-amino-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-1,3-thiazol-4-one is NC1=NC(=O)C(=Cc2ccc(N3CCCCC3)c(F)c2)S1.
What is the InChIKey of 2-amino-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is NVUMUVKTUYIVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3OS/c16-11-8-10(9-13-14(20)18-15(17)21-13)4-5-12(11)19-6-2-1-3-7-19/h4-5,8-9H,1-3,6-7H2,(H2,17,18,20).
What are the key properties of 2-amino-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-1,3-thiazol-4-one?
2-amino-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 305.38 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 3942490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).