1-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-1-[2-(dimethylamino)ethyl]thiourea

C22H29FN6O2S — CID 87779717

IUPAC1-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-1-[2-(dimethylamino)ethyl]thiourea
SMILESCN(C)CCN(CC1CN(c2ccc(N3CCC(=CC#N)CC3)c(F)c2)C(=O)O1)C(N)=S
InChIInChI=1S/C22H29FN6O2S/c1-26(2)11-12-28(21(25)32)14-18-15-29(22(30)31-18)17-3-4-20(19(23)13-17)27-9-6-16(5-8-24)7-10-27/h3-5,13,18H,6-7,9-12,14-15H2,1-2H3,(H2,25,32)
InChIKeyZPLJABYJJUVCMZ-UHFFFAOYSA-N
MW460.58 g/mol
LogP2.31
Rot. Bonds7

About 1-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-1-[2-(dimethylamino)ethyl]thiourea

1-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-1-[2-(dimethylamino)ethyl]thiourea (PubChem CID 87779717) has the molecular formula C22H29FN6O2S and a molecular weight of 460.58 g/mol. Its IUPAC name is 1-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-1-[2-(dimethylamino)ethyl]thiourea.

Molecular Properties

Compound Name1-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-1-[2-(dimethylamino)ethyl]thiourea
PubChem CID87779717
Molecular FormulaC22H29FN6O2S
Molecular Weight460.58 g/mol
Exact Mass460.21
IUPAC Name1-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-1-[2-(dimethylamino)ethyl]thiourea
SMILESCN(C)CCN(CC1CN(c2ccc(N3CCC(=CC#N)CC3)c(F)c2)C(=O)O1)C(N)=S
InChIInChI=1S/C22H29FN6O2S/c1-26(2)11-12-28(21(25)32)14-18-15-29(22(30)31-18)17-3-4-20(19(23)13-17)27-9-6-16(5-8-24)7-10-27/h3-5,13,18H,6-7,9-12,14-15H2,1-2H3,(H2,25,32)
InChIKeyZPLJABYJJUVCMZ-UHFFFAOYSA-N
XLogP2.31
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-1-[2-(dimethylamino)ethyl]thiourea 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

2-[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]ethylthiourea
CID 87780523
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-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylamino]acetonitrile
CID 87779633
1-[[(2S)-4-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-5-oxooxolan-2-yl]methyl]-1-(2-hydroxyethyl)thiourea
CID 24886807
N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]formamide
CID 24885427
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]-2,2-dimethylpropanamide
CID 24885626
[1-[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methylpropan-2-yl]carbamic acid
CID 69313478
N-[[(5S)-3-[4-[(3E)-3-(cyanomethylidene)pyrrolidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10428466

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-1-[2-(dimethylamino)ethyl]thiourea?
The IUPAC name of 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) is 1-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-1-[2-(dimethylamino)ethyl]thiourea.
What is the SMILES notation for 1-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-1-[2-(dimethylamino)ethyl]thiourea?
The canonical SMILES for 1-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-1-[2-(dimethylamino)ethyl]thiourea is CN(C)CCN(CC1CN(c2ccc(N3CCC(=CC#N)CC3)c(F)c2)C(=O)O1)C(N)=S.
What is the InChIKey of 1-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-1-[2-(dimethylamino)ethyl]thiourea?
The InChIKey is ZPLJABYJJUVCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6O2S/c1-26(2)11-12-28(21(25)32)14-18-15-29(22(30)31-18)17-3-4-20(19(23)13-17)27-9-6-16(5-8-24)7-10-27/h3-5,13,18H,6-7,9-12,14-15H2,1-2H3,(H2,25,32).
What are the key properties of 1-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-1-[2-(dimethylamino)ethyl]thiourea?
1-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-1-[2-(dimethylamino)ethyl]thiourea has a molecular weight of 460.58 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-1-[2-(dimethylamino)ethyl]thiourea is sourced from PubChem (CID 87779717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).