2-[3-[(2-amino-1,3-thiazol-4-yl)methylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone

C20H22FN3OS2 — CID 74020341

IUPAC2-[3-[(2-amino-1,3-thiazol-4-yl)methylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone
SMILESNc1nc(C=C2CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)cs1
InChIInChI=1S/C20H22FN3OS2/c21-16-4-2-1-3-15(16)18(19(25)12-5-6-12)24-8-7-17(26)13(10-24)9-14-11-27-20(22)23-14/h1-4,9,11-12,17-18,26H,5-8,10H2,(H2,22,23)
InChIKeyZKXLBMCBIWLXLA-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.97
Rot. Bonds5

About 2-[3-[(2-amino-1,3-thiazol-4-yl)methylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone

2-[3-[(2-amino-1,3-thiazol-4-yl)methylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone (PubChem CID 74020341) has the molecular formula C20H22FN3OS2 and a molecular weight of 403.55 g/mol. Its IUPAC name is 2-[3-[(2-amino-1,3-thiazol-4-yl)methylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[3-[(2-amino-1,3-thiazol-4-yl)methylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone
PubChem CID74020341
Molecular FormulaC20H22FN3OS2
Molecular Weight403.55 g/mol
Exact Mass403.12
IUPAC Name2-[3-[(2-amino-1,3-thiazol-4-yl)methylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone
SMILESNc1nc(C=C2CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)cs1
InChIInChI=1S/C20H22FN3OS2/c21-16-4-2-1-3-15(16)18(19(25)12-5-6-12)24-8-7-17(26)13(10-24)9-14-11-27-20(22)23-14/h1-4,9,11-12,17-18,26H,5-8,10H2,(H2,22,23)
InChIKeyZKXLBMCBIWLXLA-UHFFFAOYSA-N
XLogP3.97
TPSA59.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[3-[(2-amino-1,3-thiazol-4-yl)methylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-[(3E)-3-[(2-amino-1,3-thiazol-4-yl)methylidene]-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] ethanethioate
CID 87565287
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-4-sulfanyl-3-(thiadiazol-4-ylmethylidene)piperidin-1-yl]ethanone
CID 23138729
1-cyclopropyl-2-(2-fluorophenyl)-2-[4-sulfanyl-3-(1,2,5-thiadiazol-3-ylmethylidene)piperidin-1-yl]ethanone;hydrochloride
CID 74020444
2-[(3E)-3-[(1-acetylpyrazol-3-yl)methylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone
CID 23139048
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[[1-(2-hydroxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride
CID 23139233
2-[3-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]acetic acid;hydrochloride
CID 23138939
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-4-sulfanyl-3-(1H-1,2,4-triazol-5-ylmethylidene)piperidin-1-yl]ethanone
CID 23138802
3-[3-[(Z)-[(4S)-1-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoic acid
CID 87565828
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3Z)-3-[[1-(2-methoxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride
CID 87567244
(3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoic acid;hydrochloride
CID 87662362
3-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]propanoic acid;hydrochloride
CID 23139288
2-[3-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]-N-methylacetamide;hydrochloride
CID 74020221

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-amino-1,3-thiazol-4-yl)methylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone?
The IUPAC name of 2-[3-[(2-amino-1,3-thiazol-4-yl)methylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone (CID 74020341) is 2-[3-[(2-amino-1,3-thiazol-4-yl)methylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone.
What is the SMILES notation for 2-[3-[(2-amino-1,3-thiazol-4-yl)methylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone?
The canonical SMILES for 2-[3-[(2-amino-1,3-thiazol-4-yl)methylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone is Nc1nc(C=C2CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)cs1.
What is the InChIKey of 2-[3-[(2-amino-1,3-thiazol-4-yl)methylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone?
The InChIKey is ZKXLBMCBIWLXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3OS2/c21-16-4-2-1-3-15(16)18(19(25)12-5-6-12)24-8-7-17(26)13(10-24)9-14-11-27-20(22)23-14/h1-4,9,11-12,17-18,26H,5-8,10H2,(H2,22,23).
What are the key properties of 2-[3-[(2-amino-1,3-thiazol-4-yl)methylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone?
2-[3-[(2-amino-1,3-thiazol-4-yl)methylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone has a molecular weight of 403.55 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-amino-1,3-thiazol-4-yl)methylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone is sourced from PubChem (CID 74020341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).