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

C23H25FN4O3S — CID 59754022

IUPACN-[[(5S)-3-[3-fluoro-4-[4-[isocyano(thiophen-2-yl)methyl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILES[C-]#[N+]C(c1cccs1)C1CCN(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)CC1
InChIInChI=1S/C23H25FN4O3S/c1-15(29)26-13-18-14-28(23(30)31-18)17-5-6-20(19(24)12-17)27-9-7-16(8-10-27)22(25-2)21-4-3-11-32-21/h3-6,11-12,16,18,22H,7-10,13-14H2,1H3,(H,26,29)/t18-,22?/m0/s1
InChIKeyHFPLROPWPFQJIK-HXBUSHRASA-N
MW456.54 g/mol
LogP4.23
Rot. Bonds6

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

N-[[(5S)-3-[3-fluoro-4-[4-[isocyano(thiophen-2-yl)methyl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 59754022) has the molecular formula C23H25FN4O3S and a molecular weight of 456.54 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[4-[isocyano(thiophen-2-yl)methyl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[3-fluoro-4-[4-[isocyano(thiophen-2-yl)methyl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID59754022
Molecular FormulaC23H25FN4O3S
Molecular Weight456.54 g/mol
Exact Mass456.16
IUPAC NameN-[[(5S)-3-[3-fluoro-4-[4-[isocyano(thiophen-2-yl)methyl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILES[C-]#[N+]C(c1cccs1)C1CCN(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)CC1
InChIInChI=1S/C23H25FN4O3S/c1-15(29)26-13-18-14-28(23(30)31-18)17-5-6-20(19(24)12-17)27-9-7-16(8-10-27)22(25-2)21-4-3-11-32-21/h3-6,11-12,16,18,22H,7-10,13-14H2,1H3,(H,26,29)/t18-,22?/m0/s1
InChIKeyHFPLROPWPFQJIK-HXBUSHRASA-N
XLogP4.23
TPSA66.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[3-fluoro-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10296473
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-[[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67226556
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189
N-[[(5S)-3-[3-fluoro-4-[4-[isocyano(phenylsulfanyl)methylidene]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59754140
N-[[3-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 126483722
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
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-[[(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-[[(5S)-3-[3-fluoro-4-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10693819

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-[isocyano(thiophen-2-yl)methyl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-[isocyano(thiophen-2-yl)methyl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 59754022) is N-[[(5S)-3-[3-fluoro-4-[4-[isocyano(thiophen-2-yl)methyl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[3-fluoro-4-[4-[isocyano(thiophen-2-yl)methyl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-[4-[isocyano(thiophen-2-yl)methyl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is [C-]#[N+]C(c1cccs1)C1CCN(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)CC1.
What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[4-[isocyano(thiophen-2-yl)methyl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is HFPLROPWPFQJIK-HXBUSHRASA-N. The full InChI is InChI=1S/C23H25FN4O3S/c1-15(29)26-13-18-14-28(23(30)31-18)17-5-6-20(19(24)12-17)27-9-7-16(8-10-27)22(25-2)21-4-3-11-32-21/h3-6,11-12,16,18,22H,7-10,13-14H2,1H3,(H,26,29)/t18-,22?/m0/s1.
What are the key properties of N-[[(5S)-3-[3-fluoro-4-[4-[isocyano(thiophen-2-yl)methyl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[3-fluoro-4-[4-[isocyano(thiophen-2-yl)methyl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 456.54 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[3-fluoro-4-[4-[isocyano(thiophen-2-yl)methyl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 59754022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).