N-[[(5S)-3-[3-fluoro-4-[2-(pyridin-3-ylcarbamothioylamino)ethylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C20H23FN6O3S — CID 142864449

IUPACN-[[(5S)-3-[3-fluoro-4-[2-(pyridin-3-ylcarbamothioylamino)ethylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(NCCNC(=S)Nc3cccnc3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H23FN6O3S/c1-13(28)25-11-16-12-27(20(29)30-16)15-4-5-18(17(21)9-15)23-7-8-24-19(31)26-14-3-2-6-22-10-14/h2-6,9-10,16,23H,7-8,11-12H2,1H3,(H,25,28)(H2,24,26,31)/t16-/m0/s1
InChIKeyMZIFAXBKPKUSEW-INIZCTEOSA-N
MW446.51 g/mol
LogP2.08
Rot. Bonds8

About N-[[(5S)-3-[3-fluoro-4-[2-(pyridin-3-ylcarbamothioylamino)ethylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[3-fluoro-4-[2-(pyridin-3-ylcarbamothioylamino)ethylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 142864449) has the molecular formula C20H23FN6O3S and a molecular weight of 446.51 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[2-(pyridin-3-ylcarbamothioylamino)ethylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[3-fluoro-4-[2-(pyridin-3-ylcarbamothioylamino)ethylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID142864449
Molecular FormulaC20H23FN6O3S
Molecular Weight446.51 g/mol
Exact Mass446.15
IUPAC NameN-[[(5S)-3-[3-fluoro-4-[2-(pyridin-3-ylcarbamothioylamino)ethylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(NCCNC(=S)Nc3cccnc3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H23FN6O3S/c1-13(28)25-11-16-12-27(20(29)30-16)15-4-5-18(17(21)9-15)23-7-8-24-19(31)26-14-3-2-6-22-10-14/h2-6,9-10,16,23H,7-8,11-12H2,1H3,(H,25,28)(H2,24,26,31)/t16-/m0/s1
InChIKeyMZIFAXBKPKUSEW-INIZCTEOSA-N
XLogP2.08
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[(5S)-3-[3-fluoro-4-(2-hydroxyethylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 15433046
N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]morpholine-4-carboxamide
CID 163813481
(pyridin-3-ylamino) [4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methanesulfinate
CID 88863670
tert-butyl N-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]carbamate
CID 139949494
N-[[(5S)-3-[3-fluoro-4-(4-pyridin-3-ylpyrazol-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 122205194
N-[[(5S)-3-[4-[2-(1,3-dioxoisoindol-2-yl)oxyethylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58361767
N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]-4-(4-methoxyphenyl)butanamide
CID 142898165
N-[[(5S)-3-[4-(azetidin-3-ylamino)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67273734
N-[[3-[4-[4-cyano-3,3-dimethyl-4-(pyridin-3-ylamino)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68700166
N-[[(5S)-3-[4-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methane
CID 158936286
N-[[(5S)-3-[3-fluoro-4-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 10195670
4-[(5R)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoic acid
CID 129386385

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-fluoro-4-[2-(pyridin-3-ylcarbamothioylamino)ethylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[3-fluoro-4-[2-(pyridin-3-ylcarbamothioylamino)ethylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 142864449) is N-[[(5S)-3-[3-fluoro-4-[2-(pyridin-3-ylcarbamothioylamino)ethylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[3-fluoro-4-[2-(pyridin-3-ylcarbamothioylamino)ethylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-[2-(pyridin-3-ylcarbamothioylamino)ethylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(NCCNC(=S)Nc3cccnc3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[2-(pyridin-3-ylcarbamothioylamino)ethylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is MZIFAXBKPKUSEW-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23FN6O3S/c1-13(28)25-11-16-12-27(20(29)30-16)15-4-5-18(17(21)9-15)23-7-8-24-19(31)26-14-3-2-6-22-10-14/h2-6,9-10,16,23H,7-8,11-12H2,1H3,(H,25,28)(H2,24,26,31)/t16-/m0/s1.
What are the key properties of N-[[(5S)-3-[3-fluoro-4-[2-(pyridin-3-ylcarbamothioylamino)ethylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[3-fluoro-4-[2-(pyridin-3-ylcarbamothioylamino)ethylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 446.51 g/mol, XLogP of 2.08, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[3-fluoro-4-[2-(pyridin-3-ylcarbamothioylamino)ethylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 142864449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).