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

C24H28FN5O5 — CID 71083915

IUPACN-[[(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
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCC(=C(C#N)C(=O)N4CCOCC4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C24H28FN5O5/c1-16(31)27-14-19-15-30(24(33)35-19)18-2-3-22(21(25)12-18)28-6-4-17(5-7-28)20(13-26)23(32)29-8-10-34-11-9-29/h2-3,12,19H,4-11,14-15H2,1H3,(H,27,31)/t19-/m0/s1
InChIKeyMVTCONAMSGIWLF-IBGZPJMESA-N
MW485.52 g/mol
LogP1.57
Rot. Bonds5

About 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

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 (PubChem CID 71083915) has the molecular formula C24H28FN5O5 and a molecular weight of 485.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID71083915
Molecular FormulaC24H28FN5O5
Molecular Weight485.52 g/mol
Exact Mass485.21
IUPAC NameN-[[(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
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCC(=C(C#N)C(=O)N4CCOCC4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C24H28FN5O5/c1-16(31)27-14-19-15-30(24(33)35-19)18-2-3-22(21(25)12-18)28-6-4-17(5-7-28)20(13-26)23(32)29-8-10-34-11-9-29/h2-3,12,19H,4-11,14-15H2,1H3,(H,27,31)/t19-/m0/s1
InChIKeyMVTCONAMSGIWLF-IBGZPJMESA-N
XLogP1.57
TPSA115.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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-[[(5S)-3-[4-[4-(1-cyano-3-hydroxypropylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69315422
N-[[3-[4-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69313085
N-[[3-[3-fluoro-4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21462598
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-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;1,3-oxazolidin-2-one
CID 68810299
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-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21462595
(5S)-5-(aminomethyl)-3-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one;(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 158962850
N-[[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67226556
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 12040041
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NC[C@H]1CN(c2ccc(N3CCC(=C(C#N)C(=O)N4CCOCC4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of 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?
The InChIKey is MVTCONAMSGIWLF-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28FN5O5/c1-16(31)27-14-19-15-30(24(33)35-19)18-2-3-22(21(25)12-18)28-6-4-17(5-7-28)20(13-26)23(32)29-8-10-34-11-9-29/h2-3,12,19H,4-11,14-15H2,1H3,(H,27,31)/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 485.52 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71083915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).