N-[[3-[4-[1-(bromomethyl)cyclopropyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide

C19H17BrClFN2O3S — CID 67154788

IUPACN-[[3-[4-[1-(bromomethyl)cyclopropyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide
SMILESO=C(NCC1CN(c2ccc(C3(CBr)CC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIInChI=1S/C19H17BrClFN2O3S/c20-10-19(5-6-19)13-2-1-11(7-14(13)22)24-9-12(27-18(24)26)8-23-17(25)15-3-4-16(21)28-15/h1-4,7,12H,5-6,8-10H2,(H,23,25)
InChIKeyJLJYTFRCWZQJAZ-UHFFFAOYSA-N
MW487.78 g/mol
LogP4.72
Rot. Bonds6

About N-[[3-[4-[1-(bromomethyl)cyclopropyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide

N-[[3-[4-[1-(bromomethyl)cyclopropyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide (PubChem CID 67154788) has the molecular formula C19H17BrClFN2O3S and a molecular weight of 487.78 g/mol. Its IUPAC name is N-[[3-[4-[1-(bromomethyl)cyclopropyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[4-[1-(bromomethyl)cyclopropyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide
PubChem CID67154788
Molecular FormulaC19H17BrClFN2O3S
Molecular Weight487.78 g/mol
Exact Mass485.98
IUPAC NameN-[[3-[4-[1-(bromomethyl)cyclopropyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide
SMILESO=C(NCC1CN(c2ccc(C3(CBr)CC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIInChI=1S/C19H17BrClFN2O3S/c20-10-19(5-6-19)13-2-1-11(7-14(13)22)24-9-12(27-18(24)26)8-23-17(25)15-3-4-16(21)28-15/h1-4,7,12H,5-6,8-10H2,(H,23,25)
InChIKeyJLJYTFRCWZQJAZ-UHFFFAOYSA-N
XLogP4.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.78
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(4-amino-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 90654078
5-chloro-N-[[3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 21070746
5-chloro-N-[[3-[3-fluoro-4-(2-oxo-1,3-oxazinan-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 118150777
5-chloro-N-[[3-[4-(2-cyclobutylethyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 143663879
5-chloro-N-[[(5S)-3-[3-fluoro-4-(2-methoxyethylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 163521025
5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 10158209
5-chloro-N-[[3-[4-[1-[(4-hydroxypiperidin-1-yl)methyl]cyclopropyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 53239532
5-chloro-N-[[3-[4-(2-hydroxyethylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 72539282
5-chloro-N-[[3-[4-[1-[(cyclopentylamino)methyl]cyclopropyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 53236613
5-chloro-N-[[3-(3-chloro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 21070740
5-chloro-N-[[(5S)-3-[4-[3-(methylamino)propylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 59411228
5-chloro-N-[[3-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 21070748

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[1-(bromomethyl)cyclopropyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide?
The IUPAC name of N-[[3-[4-[1-(bromomethyl)cyclopropyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide (CID 67154788) is N-[[3-[4-[1-(bromomethyl)cyclopropyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide.
What is the SMILES notation for N-[[3-[4-[1-(bromomethyl)cyclopropyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide?
The canonical SMILES for N-[[3-[4-[1-(bromomethyl)cyclopropyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide is O=C(NCC1CN(c2ccc(C3(CBr)CC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1.
What is the InChIKey of N-[[3-[4-[1-(bromomethyl)cyclopropyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide?
The InChIKey is JLJYTFRCWZQJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClFN2O3S/c20-10-19(5-6-19)13-2-1-11(7-14(13)22)24-9-12(27-18(24)26)8-23-17(25)15-3-4-16(21)28-15/h1-4,7,12H,5-6,8-10H2,(H,23,25).
What are the key properties of N-[[3-[4-[1-(bromomethyl)cyclopropyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide?
N-[[3-[4-[1-(bromomethyl)cyclopropyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide has a molecular weight of 487.78 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[1-(bromomethyl)cyclopropyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 67154788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).