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

C24H25FN4O3S2 — CID 23403899

IUPACN-[[(5S)-3-[3-fluoro-4-[4-[[2-(1,3-thiazol-2-ylsulfanyl)ethylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCCSc4nccs4)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C24H25FN4O3S2/c1-16(30)28-14-20-15-29(24(31)32-20)19-6-7-21(22(25)12-19)18-4-2-17(3-5-18)13-26-8-10-33-23-27-9-11-34-23/h2-7,9,11-12,20,26H,8,10,13-15H2,1H3,(H,28,30)/t20-/m0/s1
InChIKeyWWYMOZKBHROVSV-FQEVSTJZSA-N
MW500.62 g/mol
LogP4.29
Rot. Bonds10

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

N-[[(5S)-3-[3-fluoro-4-[4-[[2-(1,3-thiazol-2-ylsulfanyl)ethylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 23403899) has the molecular formula C24H25FN4O3S2 and a molecular weight of 500.62 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[4-[[2-(1,3-thiazol-2-ylsulfanyl)ethylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[3-fluoro-4-[4-[[2-(1,3-thiazol-2-ylsulfanyl)ethylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID23403899
Molecular FormulaC24H25FN4O3S2
Molecular Weight500.62 g/mol
Exact Mass500.14
IUPAC NameN-[[(5S)-3-[3-fluoro-4-[4-[[2-(1,3-thiazol-2-ylsulfanyl)ethylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCCSc4nccs4)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C24H25FN4O3S2/c1-16(30)28-14-20-15-29(24(31)32-20)19-6-7-21(22(25)12-19)18-4-2-17(3-5-18)13-26-8-10-33-23-27-9-11-34-23/h2-7,9,11-12,20,26H,8,10,13-15H2,1H3,(H,28,30)/t20-/m0/s1
InChIKeyWWYMOZKBHROVSV-FQEVSTJZSA-N
XLogP4.29
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-[[2-(1,3-thiazol-2-ylsulfanyl)ethylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-[[2-(1,3-thiazol-2-ylsulfanyl)ethylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 23403899) is N-[[(5S)-3-[3-fluoro-4-[4-[[2-(1,3-thiazol-2-ylsulfanyl)ethylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[3-fluoro-4-[4-[[2-(1,3-thiazol-2-ylsulfanyl)ethylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-[4-[[2-(1,3-thiazol-2-ylsulfanyl)ethylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCCSc4nccs4)cc3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[4-[[2-(1,3-thiazol-2-ylsulfanyl)ethylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is WWYMOZKBHROVSV-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25FN4O3S2/c1-16(30)28-14-20-15-29(24(31)32-20)19-6-7-21(22(25)12-19)18-4-2-17(3-5-18)13-26-8-10-33-23-27-9-11-34-23/h2-7,9,11-12,20,26H,8,10,13-15H2,1H3,(H,28,30)/t20-/m0/s1.
What are the key properties of N-[[(5S)-3-[3-fluoro-4-[4-[[2-(1,3-thiazol-2-ylsulfanyl)ethylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[3-fluoro-4-[4-[[2-(1,3-thiazol-2-ylsulfanyl)ethylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 500.62 g/mol, XLogP of 4.29, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[3-fluoro-4-[4-[[2-(1,3-thiazol-2-ylsulfanyl)ethylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 23403899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).