N-[[(5S)-3-[4-[4-(1-cyano-3-hydroxypropylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C21H25FN4O4 — CID 69315422

IUPACN-[[(5S)-3-[4-[4-(1-cyano-3-hydroxypropylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCC(=C(C#N)CCO)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H25FN4O4/c1-14(28)24-12-18-13-26(21(29)30-18)17-2-3-20(19(22)10-17)25-7-4-15(5-8-25)16(11-23)6-9-27/h2-3,10,18,27H,4-9,12-13H2,1H3,(H,24,28)/t18-/m0/s1
InChIKeyPMRYDIVVSKFTFF-SFHVURJKSA-N
MW416.45 g/mol
LogP2.09
Rot. Bonds6

About N-[[(5S)-3-[4-[4-(1-cyano-3-hydroxypropylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[4-[4-(1-cyano-3-hydroxypropylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 69315422) has the molecular formula C21H25FN4O4 and a molecular weight of 416.45 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[4-(1-cyano-3-hydroxypropylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-[4-(1-cyano-3-hydroxypropylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID69315422
Molecular FormulaC21H25FN4O4
Molecular Weight416.45 g/mol
Exact Mass416.19
IUPAC NameN-[[(5S)-3-[4-[4-(1-cyano-3-hydroxypropylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCC(=C(C#N)CCO)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H25FN4O4/c1-14(28)24-12-18-13-26(21(29)30-18)17-2-3-20(19(22)10-17)25-7-4-15(5-8-25)16(11-23)6-9-27/h2-3,10,18,27H,4-9,12-13H2,1H3,(H,24,28)/t18-/m0/s1
InChIKeyPMRYDIVVSKFTFF-SFHVURJKSA-N
XLogP2.09
TPSA105.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 52.09
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-[[3-[4-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69313085
N-[[(5S)-3-[4-[4-(1-cyano-2-morpholin-4-yl-2-oxoethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 71083915
N-[[(5S)-3-[4-[(4Z)-4-(1-cyanoethylidene)-3-fluoropiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 24887566
N-[[3-[4-[4-[cyano(pyridin-2-yl)methylidene]piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69310459
N-[[3-[4-[4-(1-cyano-2-morpholin-4-yl-2-sulfanylideneethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 87954139
N-[[3-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21462595
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189
N-[[(5S)-3-[4-[(3E)-3-(cyanomethylidene)pyrrolidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10428466
N-[[(5S)-3-[4-[(3S)-3-cyanopyrrolidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 44610035
N-[[3-[4-(3-cyanopyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67132306
N-[[3-[4-[4-(2-cyano-2-hydroxyethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 87954086
N-[[3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21473386

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[4-(1-cyano-3-hydroxypropylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[4-[4-(1-cyano-3-hydroxypropylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 69315422) is N-[[(5S)-3-[4-[4-(1-cyano-3-hydroxypropylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[4-[4-(1-cyano-3-hydroxypropylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[4-[4-(1-cyano-3-hydroxypropylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(N3CCC(=C(C#N)CCO)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[4-[4-(1-cyano-3-hydroxypropylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is PMRYDIVVSKFTFF-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25FN4O4/c1-14(28)24-12-18-13-26(21(29)30-18)17-2-3-20(19(22)10-17)25-7-4-15(5-8-25)16(11-23)6-9-27/h2-3,10,18,27H,4-9,12-13H2,1H3,(H,24,28)/t18-/m0/s1.
What are the key properties of N-[[(5S)-3-[4-[4-(1-cyano-3-hydroxypropylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[4-[4-(1-cyano-3-hydroxypropylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 416.45 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-[4-(1-cyano-3-hydroxypropylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 69315422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).