5-bromo-N-[[(5S)-2-oxo-3-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]-2,3-dihydrothiophene-2-carboxamide

C20H22BrN3O4S — CID 70304587

IUPAC5-bromo-N-[[(5S)-2-oxo-3-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]-2,3-dihydrothiophene-2-carboxamide
SMILESO=C(NC[C@H]1CN(c2ccc(N3CCCCC3=O)cc2)C(=O)O1)C1CC=C(Br)S1
InChIInChI=1S/C20H22BrN3O4S/c21-17-9-8-16(29-17)19(26)22-11-15-12-24(20(27)28-15)14-6-4-13(5-7-14)23-10-2-1-3-18(23)25/h4-7,9,15-16H,1-3,8,10-12H2,(H,22,26)/t15-,16?/m0/s1
InChIKeyCAFJFNVINDMRMX-VYRBHSGPSA-N
MW480.38 g/mol
LogP3.39
Rot. Bonds5

About 5-bromo-N-[[(5S)-2-oxo-3-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]-2,3-dihydrothiophene-2-carboxamide

5-bromo-N-[[(5S)-2-oxo-3-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]-2,3-dihydrothiophene-2-carboxamide (PubChem CID 70304587) has the molecular formula C20H22BrN3O4S and a molecular weight of 480.38 g/mol. Its IUPAC name is 5-bromo-N-[[(5S)-2-oxo-3-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]-2,3-dihydrothiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[[(5S)-2-oxo-3-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]-2,3-dihydrothiophene-2-carboxamide
PubChem CID70304587
Molecular FormulaC20H22BrN3O4S
Molecular Weight480.38 g/mol
Exact Mass479.05
IUPAC Name5-bromo-N-[[(5S)-2-oxo-3-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]-2,3-dihydrothiophene-2-carboxamide
SMILESO=C(NC[C@H]1CN(c2ccc(N3CCCCC3=O)cc2)C(=O)O1)C1CC=C(Br)S1
InChIInChI=1S/C20H22BrN3O4S/c21-17-9-8-16(29-17)19(26)22-11-15-12-24(20(27)28-15)14-6-4-13(5-7-14)23-10-2-1-3-18(23)25/h4-7,9,15-16H,1-3,8,10-12H2,(H,22,26)/t15-,16?/m0/s1
InChIKeyCAFJFNVINDMRMX-VYRBHSGPSA-N
XLogP3.39
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-[[(5S)-2-oxo-3-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 58777736
5-bromo-N-[[(5S)-2-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 58777746
5-chloro-N-[[(5S)-2-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 10202260
5-chloro-N-[[(5S)-3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,3-dihydrothiophene-2-carboxamide
CID 70251391
N-[[3-(3-acetamido-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chloro-2,3-dihydrothiophene-2-carboxamide
CID 70304449
5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 10158209
N-[[(5R)-3-[4-(hydroxymethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 54472628
1-[4-[(5S)-5-[[(2-amino-1,3-thiazole-5-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidine-2-carboxylic acid
CID 71698772
1-cyclohexyl-5-oxo-N-[(2-oxo-3-phenyl-1,3-oxazolidin-5-yl)methyl]pyrrolidine-3-carboxamide
CID 110632565
5-bromo-N-[[(5S)-3-(4-isocyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 59411212
N-[[(5R)-3-[4-(1-hydroxyethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 151762391
N-[[3-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68698825

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[(5S)-2-oxo-3-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]-2,3-dihydrothiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[[(5S)-2-oxo-3-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]-2,3-dihydrothiophene-2-carboxamide (CID 70304587) is 5-bromo-N-[[(5S)-2-oxo-3-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]-2,3-dihydrothiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[[(5S)-2-oxo-3-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]-2,3-dihydrothiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[[(5S)-2-oxo-3-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]-2,3-dihydrothiophene-2-carboxamide is O=C(NC[C@H]1CN(c2ccc(N3CCCCC3=O)cc2)C(=O)O1)C1CC=C(Br)S1.
What is the InChIKey of 5-bromo-N-[[(5S)-2-oxo-3-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]-2,3-dihydrothiophene-2-carboxamide?
The InChIKey is CAFJFNVINDMRMX-VYRBHSGPSA-N. The full InChI is InChI=1S/C20H22BrN3O4S/c21-17-9-8-16(29-17)19(26)22-11-15-12-24(20(27)28-15)14-6-4-13(5-7-14)23-10-2-1-3-18(23)25/h4-7,9,15-16H,1-3,8,10-12H2,(H,22,26)/t15-,16?/m0/s1.
What are the key properties of 5-bromo-N-[[(5S)-2-oxo-3-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]-2,3-dihydrothiophene-2-carboxamide?
5-bromo-N-[[(5S)-2-oxo-3-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]-2,3-dihydrothiophene-2-carboxamide has a molecular weight of 480.38 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[(5S)-2-oxo-3-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]-2,3-dihydrothiophene-2-carboxamide is sourced from PubChem (CID 70304587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).