N-[[3-[3-fluoro-4-[4-(1,2,4-triazol-4-ylimino)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C19H22FN7O3 — CID 22913066

IUPACN-[[3-[3-fluoro-4-[4-(1,2,4-triazol-4-ylimino)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NCC1CN(c2ccc(N3CCC(=Nn4cnnc4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C19H22FN7O3/c1-13(28)21-9-16-10-27(19(29)30-16)15-2-3-18(17(20)8-15)25-6-4-14(5-7-25)24-26-11-22-23-12-26/h2-3,8,11-12,16H,4-7,9-10H2,1H3,(H,21,28)
InChIKeyMAPDMEJNKGCWHC-UHFFFAOYSA-N
MW415.43 g/mol
LogP1.38
Rot. Bonds5

About N-[[3-[3-fluoro-4-[4-(1,2,4-triazol-4-ylimino)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[3-[3-fluoro-4-[4-(1,2,4-triazol-4-ylimino)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 22913066) has the molecular formula C19H22FN7O3 and a molecular weight of 415.43 g/mol. Its IUPAC name is N-[[3-[3-fluoro-4-[4-(1,2,4-triazol-4-ylimino)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[3-fluoro-4-[4-(1,2,4-triazol-4-ylimino)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID22913066
Molecular FormulaC19H22FN7O3
Molecular Weight415.43 g/mol
Exact Mass415.18
IUPAC NameN-[[3-[3-fluoro-4-[4-(1,2,4-triazol-4-ylimino)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NCC1CN(c2ccc(N3CCC(=Nn4cnnc4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C19H22FN7O3/c1-13(28)21-9-16-10-27(19(29)30-16)15-2-3-18(17(20)8-15)25-6-4-14(5-7-25)24-26-11-22-23-12-26/h2-3,8,11-12,16H,4-7,9-10H2,1H3,(H,21,28)
InChIKeyMAPDMEJNKGCWHC-UHFFFAOYSA-N
XLogP1.38
TPSA104.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189
N-[[3-[3-fluoro-4-[4-[2-(methoxymethoxy)ethoxyimino]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
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N-[[(5S)-3-[3-fluoro-4-[(3S,4Z)-3-hydroxy-4-hydroxyiminopiperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59994648
N-[[3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21473386
N-[[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67226556
N-[[(5S)-3-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11290525
N-[[3-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142224217
N-[[3-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 126483722
N-[[(5S)-3-[3-fluoro-4-(2,2,6,6-tetradeuteriomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methane
CID 158186766
N-[[3-[3-fluoro-4-[4-(1,3-oxazol-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67623432
N-[[(5S)-3-[4-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59994592
N-[[(5S)-3-[3-fluoro-4-(3-hydroxy-2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142714003

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-fluoro-4-[4-(1,2,4-triazol-4-ylimino)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[3-[3-fluoro-4-[4-(1,2,4-triazol-4-ylimino)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 22913066) is N-[[3-[3-fluoro-4-[4-(1,2,4-triazol-4-ylimino)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[3-[3-fluoro-4-[4-(1,2,4-triazol-4-ylimino)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[3-[3-fluoro-4-[4-(1,2,4-triazol-4-ylimino)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NCC1CN(c2ccc(N3CCC(=Nn4cnnc4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[3-[3-fluoro-4-[4-(1,2,4-triazol-4-ylimino)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is MAPDMEJNKGCWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN7O3/c1-13(28)21-9-16-10-27(19(29)30-16)15-2-3-18(17(20)8-15)25-6-4-14(5-7-25)24-26-11-22-23-12-26/h2-3,8,11-12,16H,4-7,9-10H2,1H3,(H,21,28).
What are the key properties of N-[[3-[3-fluoro-4-[4-(1,2,4-triazol-4-ylimino)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[3-[3-fluoro-4-[4-(1,2,4-triazol-4-ylimino)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 415.43 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-fluoro-4-[4-(1,2,4-triazol-4-ylimino)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 22913066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).