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

C29H27FN4O3S — CID 23403946

IUPACN-[[(5S)-3-[3-fluoro-4-[4-[[(5-pyridin-2-ylthiophen-2-yl)methylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCc4ccc(-c5ccccn5)s4)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C29H27FN4O3S/c1-19(35)33-16-23-18-34(29(36)37-23)22-9-11-25(26(30)14-22)21-7-5-20(6-8-21)15-31-17-24-10-12-28(38-24)27-4-2-3-13-32-27/h2-14,23,31H,15-18H2,1H3,(H,33,35)/t23-/m0/s1
InChIKeyZXRQEVIHDCFZEM-QHCPKHFHSA-N
MW530.63 g/mol
LogP5.37
Rot. Bonds9

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

N-[[(5S)-3-[3-fluoro-4-[4-[[(5-pyridin-2-ylthiophen-2-yl)methylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 23403946) has the molecular formula C29H27FN4O3S and a molecular weight of 530.63 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[4-[[(5-pyridin-2-ylthiophen-2-yl)methylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[3-fluoro-4-[4-[[(5-pyridin-2-ylthiophen-2-yl)methylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID23403946
Molecular FormulaC29H27FN4O3S
Molecular Weight530.63 g/mol
Exact Mass530.18
IUPAC NameN-[[(5S)-3-[3-fluoro-4-[4-[[(5-pyridin-2-ylthiophen-2-yl)methylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCc4ccc(-c5ccccn5)s4)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C29H27FN4O3S/c1-19(35)33-16-23-18-34(29(36)37-23)22-9-11-25(26(30)14-22)21-7-5-20(6-8-21)15-31-17-24-10-12-28(38-24)27-4-2-3-13-32-27/h2-14,23,31H,15-18H2,1H3,(H,33,35)/t23-/m0/s1
InChIKeyZXRQEVIHDCFZEM-QHCPKHFHSA-N
XLogP5.37
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-[[(5-pyridin-2-ylthiophen-2-yl)methylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-[[(5-pyridin-2-ylthiophen-2-yl)methylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 23403946) is N-[[(5S)-3-[3-fluoro-4-[4-[[(5-pyridin-2-ylthiophen-2-yl)methylamino]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-[[(5-pyridin-2-ylthiophen-2-yl)methylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-[4-[[(5-pyridin-2-ylthiophen-2-yl)methylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCc4ccc(-c5ccccn5)s4)cc3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[4-[[(5-pyridin-2-ylthiophen-2-yl)methylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is ZXRQEVIHDCFZEM-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H27FN4O3S/c1-19(35)33-16-23-18-34(29(36)37-23)22-9-11-25(26(30)14-22)21-7-5-20(6-8-21)15-31-17-24-10-12-28(38-24)27-4-2-3-13-32-27/h2-14,23,31H,15-18H2,1H3,(H,33,35)/t23-/m0/s1.
What are the key properties of N-[[(5S)-3-[3-fluoro-4-[4-[[(5-pyridin-2-ylthiophen-2-yl)methylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[3-fluoro-4-[4-[[(5-pyridin-2-ylthiophen-2-yl)methylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 530.63 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[3-fluoro-4-[4-[[(5-pyridin-2-ylthiophen-2-yl)methylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 23403946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).