1-[[(2S)-4-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-5-oxooxolan-2-yl]methyl]-1-(2-hydroxyethyl)thiourea

C21H25FN4O3S — CID 24886807

IUPAC1-[[(2S)-4-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-5-oxooxolan-2-yl]methyl]-1-(2-hydroxyethyl)thiourea
SMILESN#CC=C1CCN(c2ccc(C3C[C@@H](CN(CCO)C(N)=S)OC3=O)cc2F)CC1
InChIInChI=1S/C21H25FN4O3S/c22-18-11-15(1-2-19(18)25-7-4-14(3-6-23)5-8-25)17-12-16(29-20(17)28)13-26(9-10-27)21(24)30/h1-3,11,16-17,27H,4-5,7-10,12-13H2,(H2,24,30)/t16-,17?/m0/s1
InChIKeyJXLGFPPBIKYNBB-BHWOMJMDSA-N
MW432.52 g/mol
LogP1.81
Rot. Bonds6

About 1-[[(2S)-4-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-5-oxooxolan-2-yl]methyl]-1-(2-hydroxyethyl)thiourea

1-[[(2S)-4-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-5-oxooxolan-2-yl]methyl]-1-(2-hydroxyethyl)thiourea (PubChem CID 24886807) has the molecular formula C21H25FN4O3S and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-[[(2S)-4-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-5-oxooxolan-2-yl]methyl]-1-(2-hydroxyethyl)thiourea.

Molecular Properties

Compound Name1-[[(2S)-4-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-5-oxooxolan-2-yl]methyl]-1-(2-hydroxyethyl)thiourea
PubChem CID24886807
Molecular FormulaC21H25FN4O3S
Molecular Weight432.52 g/mol
Exact Mass432.16
IUPAC Name1-[[(2S)-4-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-5-oxooxolan-2-yl]methyl]-1-(2-hydroxyethyl)thiourea
SMILESN#CC=C1CCN(c2ccc(C3C[C@@H](CN(CCO)C(N)=S)OC3=O)cc2F)CC1
InChIInChI=1S/C21H25FN4O3S/c22-18-11-15(1-2-19(18)25-7-4-14(3-6-23)5-8-25)17-12-16(29-20(17)28)13-26(9-10-27)21(24)30/h1-3,11,16-17,27H,4-5,7-10,12-13H2,(H2,24,30)/t16-,17?/m0/s1
InChIKeyJXLGFPPBIKYNBB-BHWOMJMDSA-N
XLogP1.81
TPSA102.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-1-[2-(dimethylamino)ethyl]thiourea
CID 87779717
2-[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]ethylthiourea
CID 87780523
3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(hydroxymethyl)oxolan-2-one
CID 67654569
2-amino-N-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 87781239
2-[1-[2-fluoro-4-[(5S)-2-oxo-5-prop-2-enyl-1,3-oxazolidin-3-yl]phenyl]piperidin-4-ylidene]acetonitrile
CID 24885853
ethyl N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 163637440
2-bromo-N-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69312135
2-[1-[2-fluoro-4-[2-oxo-5-[(prop-2-enylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperidin-4-ylidene]acetonitrile
CID 69315927
N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]formamide
CID 24885427
N-[[(2R)-4-[4-[4-(2-cyanoethyl)piperazin-1-yl]-3-fluorophenyl]-5-oxooxolan-2-yl]methyl]acetamide
CID 67654629
2-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylamino]acetonitrile
CID 87779633
N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-dimethylpropanamide
CID 24885626

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-4-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-5-oxooxolan-2-yl]methyl]-1-(2-hydroxyethyl)thiourea?
The IUPAC name of 1-[[(2S)-4-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-5-oxooxolan-2-yl]methyl]-1-(2-hydroxyethyl)thiourea (CID 24886807) is 1-[[(2S)-4-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-5-oxooxolan-2-yl]methyl]-1-(2-hydroxyethyl)thiourea.
What is the SMILES notation for 1-[[(2S)-4-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-5-oxooxolan-2-yl]methyl]-1-(2-hydroxyethyl)thiourea?
The canonical SMILES for 1-[[(2S)-4-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-5-oxooxolan-2-yl]methyl]-1-(2-hydroxyethyl)thiourea is N#CC=C1CCN(c2ccc(C3C[C@@H](CN(CCO)C(N)=S)OC3=O)cc2F)CC1.
What is the InChIKey of 1-[[(2S)-4-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-5-oxooxolan-2-yl]methyl]-1-(2-hydroxyethyl)thiourea?
The InChIKey is JXLGFPPBIKYNBB-BHWOMJMDSA-N. The full InChI is InChI=1S/C21H25FN4O3S/c22-18-11-15(1-2-19(18)25-7-4-14(3-6-23)5-8-25)17-12-16(29-20(17)28)13-26(9-10-27)21(24)30/h1-3,11,16-17,27H,4-5,7-10,12-13H2,(H2,24,30)/t16-,17?/m0/s1.
What are the key properties of 1-[[(2S)-4-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-5-oxooxolan-2-yl]methyl]-1-(2-hydroxyethyl)thiourea?
1-[[(2S)-4-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-5-oxooxolan-2-yl]methyl]-1-(2-hydroxyethyl)thiourea has a molecular weight of 432.52 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-4-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-5-oxooxolan-2-yl]methyl]-1-(2-hydroxyethyl)thiourea is sourced from PubChem (CID 24886807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).