5-chloro-N-[[(5S)-3-[3-fluoro-4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide

C26H25ClFN5O3S — CID 91460831

IUPAC5-chloro-N-[[(5S)-3-[3-fluoro-4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide
SMILESO=C(NC[C@H]1CN(c2ccc(N3CCN(c4ccncc4)CC3)c(F)c2)C(=O)O1)c1cc(Cl)ccc1S
InChIInChI=1S/C26H25ClFN5O3S/c27-17-1-4-24(37)21(13-17)25(34)30-15-20-16-33(26(35)36-20)19-2-3-23(22(28)14-19)32-11-9-31(10-12-32)18-5-7-29-8-6-18/h1-8,13-14,20,37H,9-12,15-16H2,(H,30,34)/t20-/m0/s1
InChIKeyVHNFSJACILWVEH-FQEVSTJZSA-N
MW542.04 g/mol
LogP4.24
Rot. Bonds6

About 5-chloro-N-[[(5S)-3-[3-fluoro-4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide

5-chloro-N-[[(5S)-3-[3-fluoro-4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide (PubChem CID 91460831) has the molecular formula C26H25ClFN5O3S and a molecular weight of 542.04 g/mol. Its IUPAC name is 5-chloro-N-[[(5S)-3-[3-fluoro-4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide.

Molecular Properties

Compound Name5-chloro-N-[[(5S)-3-[3-fluoro-4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide
PubChem CID91460831
Molecular FormulaC26H25ClFN5O3S
Molecular Weight542.04 g/mol
Exact Mass541.14
IUPAC Name5-chloro-N-[[(5S)-3-[3-fluoro-4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide
SMILESO=C(NC[C@H]1CN(c2ccc(N3CCN(c4ccncc4)CC3)c(F)c2)C(=O)O1)c1cc(Cl)ccc1S
InChIInChI=1S/C26H25ClFN5O3S/c27-17-1-4-24(37)21(13-17)25(34)30-15-20-16-33(26(35)36-20)19-2-3-23(22(28)14-19)32-11-9-31(10-12-32)18-5-7-29-8-6-18/h1-8,13-14,20,37H,9-12,15-16H2,(H,30,34)/t20-/m0/s1
InChIKeyVHNFSJACILWVEH-FQEVSTJZSA-N
XLogP4.24
TPSA78.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.04
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-chloro-N-[[(5S)-3-[3-fluoro-4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide with MolForge

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Related Compounds

5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide
CID 90735116
N-[[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67226556
5-chloro-N-[[3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 21070746
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-[hydroxy(dimethyl)silyl]acetamide
CID 90213724
(5S)-3-[3-fluoro-4-[1-(pyridin-4-ylmethyl)-1,2,5-triazepan-5-yl]phenyl]-5-[(prop-1-en-2-ylamino)methyl]-1,3-oxazolidin-2-one
CID 143552079
tert-butyl N-(2-aminoacetyl)-N-[4-[5-[[(5-chloro-2-sulfanylbenzoyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]carbamate
CID 90838314
2-amino-N-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10338067
2-bromo-N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58901427
N-[[3-[3-fluoro-4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21462598
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 12040041
N-[[3-[3-fluoro-4-[4-(1,3-oxazol-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67623432
6-chloro-N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4H-thiopyran-2-carboxamide
CID 142192705

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[(5S)-3-[3-fluoro-4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide?
The IUPAC name of 5-chloro-N-[[(5S)-3-[3-fluoro-4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide (CID 91460831) is 5-chloro-N-[[(5S)-3-[3-fluoro-4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide.
What is the SMILES notation for 5-chloro-N-[[(5S)-3-[3-fluoro-4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide?
The canonical SMILES for 5-chloro-N-[[(5S)-3-[3-fluoro-4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide is O=C(NC[C@H]1CN(c2ccc(N3CCN(c4ccncc4)CC3)c(F)c2)C(=O)O1)c1cc(Cl)ccc1S.
What is the InChIKey of 5-chloro-N-[[(5S)-3-[3-fluoro-4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide?
The InChIKey is VHNFSJACILWVEH-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H25ClFN5O3S/c27-17-1-4-24(37)21(13-17)25(34)30-15-20-16-33(26(35)36-20)19-2-3-23(22(28)14-19)32-11-9-31(10-12-32)18-5-7-29-8-6-18/h1-8,13-14,20,37H,9-12,15-16H2,(H,30,34)/t20-/m0/s1.
What are the key properties of 5-chloro-N-[[(5S)-3-[3-fluoro-4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide?
5-chloro-N-[[(5S)-3-[3-fluoro-4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide has a molecular weight of 542.04 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[(5S)-3-[3-fluoro-4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylbenzamide is sourced from PubChem (CID 91460831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).