N-[[(5S)-3-[4-[4-[(4-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C21H24BrFN4O3S — CID 10217925

IUPACN-[[(5S)-3-[4-[4-[(4-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4cc(Br)cs4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H24BrFN4O3S/c1-14(28)24-10-17-11-27(21(29)30-17)16-2-3-20(19(23)9-16)26-6-4-25(5-7-26)12-18-8-15(22)13-31-18/h2-3,8-9,13,17H,4-7,10-12H2,1H3,(H,24,28)/t17-/m0/s1
InChIKeyKWMAPWZXEWTZAM-KRWDZBQOSA-N
MW511.42 g/mol
LogP3.43
Rot. Bonds6

About N-[[(5S)-3-[4-[4-[(4-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[4-[4-[(4-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 10217925) has the molecular formula C21H24BrFN4O3S and a molecular weight of 511.42 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[4-[(4-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-[4-[(4-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID10217925
Molecular FormulaC21H24BrFN4O3S
Molecular Weight511.42 g/mol
Exact Mass510.07
IUPAC NameN-[[(5S)-3-[4-[4-[(4-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4cc(Br)cs4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H24BrFN4O3S/c1-14(28)24-10-17-11-27(21(29)30-17)16-2-3-20(19(23)9-16)26-6-4-25(5-7-26)12-18-8-15(22)13-31-18/h2-3,8-9,13,17H,4-7,10-12H2,1H3,(H,24,28)/t17-/m0/s1
InChIKeyKWMAPWZXEWTZAM-KRWDZBQOSA-N
XLogP3.43
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[4-[(4-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[4-[4-[(4-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 10217925) is N-[[(5S)-3-[4-[4-[(4-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[4-[4-[(4-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[4-[4-[(4-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4cc(Br)cs4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[4-[4-[(4-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is KWMAPWZXEWTZAM-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24BrFN4O3S/c1-14(28)24-10-17-11-27(21(29)30-17)16-2-3-20(19(23)9-16)26-6-4-25(5-7-26)12-18-8-15(22)13-31-18/h2-3,8-9,13,17H,4-7,10-12H2,1H3,(H,24,28)/t17-/m0/s1.
What are the key properties of N-[[(5S)-3-[4-[4-[(4-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[4-[4-[(4-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 511.42 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-[4-[(4-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 10217925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).