2-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylamino]acetonitrile

C19H20FN5O2 — CID 87779633

IUPAC2-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylamino]acetonitrile
SMILESCN(CC#N)[C@@H]1CN(c2ccc(N3CCC(=CC#N)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C19H20FN5O2/c1-23(11-8-22)18-13-25(19(26)27-18)15-2-3-17(16(20)12-15)24-9-5-14(4-7-21)6-10-24/h2-4,12,18H,5-6,9-11,13H2,1H3/t18-/m0/s1
InChIKeyFIKVISYOBYWXMR-SFHVURJKSA-N
MW369.40 g/mol
LogP2.61
Rot. Bonds4

About 2-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylamino]acetonitrile

2-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylamino]acetonitrile (PubChem CID 87779633) has the molecular formula C19H20FN5O2 and a molecular weight of 369.40 g/mol. Its IUPAC name is 2-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylamino]acetonitrile.

Molecular Properties

Compound Name2-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylamino]acetonitrile
PubChem CID87779633
Molecular FormulaC19H20FN5O2
Molecular Weight369.40 g/mol
Exact Mass369.16
IUPAC Name2-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylamino]acetonitrile
SMILESCN(CC#N)[C@@H]1CN(c2ccc(N3CCC(=CC#N)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C19H20FN5O2/c1-23(11-8-22)18-13-25(19(26)27-18)15-2-3-17(16(20)12-15)24-9-5-14(4-7-21)6-10-24/h2-4,12,18H,5-6,9-11,13H2,1H3/t18-/m0/s1
InChIKeyFIKVISYOBYWXMR-SFHVURJKSA-N
XLogP2.61
TPSA83.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.61
H-Bond Donors ≤ 50
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': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[1-[2-fluoro-4-[(5S)-2-oxo-5-prop-2-enyl-1,3-oxazolidin-3-yl]phenyl]piperidin-4-ylidene]acetonitrile
CID 24885853
N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]formamide
CID 24885427
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-[[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-[1-[2-fluoro-4-[2-oxo-5-[(prop-2-enylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperidin-4-ylidene]acetonitrile
CID 69315927
[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
2-bromo-N-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69312135
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]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
N-[[(5S)-3-[4-[(3E)-3-(cyanomethylidene)pyrrolidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10428466
N-[1-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]formamide
CID 87781129

Frequently Asked Questions

What is the IUPAC name of 2-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylamino]acetonitrile?
The IUPAC name of 2-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylamino]acetonitrile (CID 87779633) is 2-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylamino]acetonitrile.
What is the SMILES notation for 2-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylamino]acetonitrile?
The canonical SMILES for 2-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylamino]acetonitrile is CN(CC#N)[C@@H]1CN(c2ccc(N3CCC(=CC#N)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of 2-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylamino]acetonitrile?
The InChIKey is FIKVISYOBYWXMR-SFHVURJKSA-N. The full InChI is InChI=1S/C19H20FN5O2/c1-23(11-8-22)18-13-25(19(26)27-18)15-2-3-17(16(20)12-15)24-9-5-14(4-7-21)6-10-24/h2-4,12,18H,5-6,9-11,13H2,1H3/t18-/m0/s1.
What are the key properties of 2-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylamino]acetonitrile?
2-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylamino]acetonitrile has a molecular weight of 369.40 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylamino]acetonitrile is sourced from PubChem (CID 87779633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).