N-[[3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-oxo-4-[4-(sulfanylmethyl)phenyl]butanamide

C26H30FN3O4S — CID 85097039

IUPACN-[[3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-oxo-4-[4-(sulfanylmethyl)phenyl]butanamide
SMILESO=C(CCC(=O)c1ccc(CS)cc1)NCC1CN(c2ccc(N3CCCCC3)c(F)c2)C(=O)O1
InChIInChI=1S/C26H30FN3O4S/c27-22-14-20(8-9-23(22)29-12-2-1-3-13-29)30-16-21(34-26(30)33)15-28-25(32)11-10-24(31)19-6-4-18(17-35)5-7-19/h4-9,14,21,35H,1-3,10-13,15-17H2,(H,28,32)
InChIKeyQHAOMAJREWQFSG-UHFFFAOYSA-N
MW499.61 g/mol
LogP4.35
Rot. Bonds9

About N-[[3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-oxo-4-[4-(sulfanylmethyl)phenyl]butanamide

N-[[3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-oxo-4-[4-(sulfanylmethyl)phenyl]butanamide (PubChem CID 85097039) has the molecular formula C26H30FN3O4S and a molecular weight of 499.61 g/mol. Its IUPAC name is N-[[3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-oxo-4-[4-(sulfanylmethyl)phenyl]butanamide.

Molecular Properties

Compound NameN-[[3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-oxo-4-[4-(sulfanylmethyl)phenyl]butanamide
PubChem CID85097039
Molecular FormulaC26H30FN3O4S
Molecular Weight499.61 g/mol
Exact Mass499.19
IUPAC NameN-[[3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-oxo-4-[4-(sulfanylmethyl)phenyl]butanamide
SMILESO=C(CCC(=O)c1ccc(CS)cc1)NCC1CN(c2ccc(N3CCCCC3)c(F)c2)C(=O)O1
InChIInChI=1S/C26H30FN3O4S/c27-22-14-20(8-9-23(22)29-12-2-1-3-13-29)30-16-21(34-26(30)33)15-28-25(32)11-10-24(31)19-6-4-18(17-35)5-7-19/h4-9,14,21,35H,1-3,10-13,15-17H2,(H,28,32)
InChIKeyQHAOMAJREWQFSG-UHFFFAOYSA-N
XLogP4.35
TPSA78.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide
CID 6482336
(Z)-N-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-oxo-4-phenylbut-2-enamide
CID 10366553
1-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
CID 139799553
N-[[(5S)-3-[3-fluoro-4-[4-[4-[4-(methanesulfonamidomethyl)phenyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10348640
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
4-(4-acetamidophenyl)-N-[[(5S)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-oxobutanamide
CID 6482333
N-[[(5S)-3-[3-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanamide
CID 20842805
N-[[4-[4-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-4-oxobutanoyl]phenyl]methyl]-2-amino-N-methylacetamide
CID 10077248
N-[[(5S)-3-[3-fluoro-4-[4-[4-[4-(methanesulfonamido)phenyl]-4-oxobutanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10415986
tert-butyl N-[[(5S)-3-[4-[2-[[4-[4-(aminomethyl)phenyl]-4-oxobutanoyl]amino]ethylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 142898133
2-(3,4-dihydroxyphenyl)-N-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 90271096

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-oxo-4-[4-(sulfanylmethyl)phenyl]butanamide?
The IUPAC name of N-[[3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-oxo-4-[4-(sulfanylmethyl)phenyl]butanamide (CID 85097039) is N-[[3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-oxo-4-[4-(sulfanylmethyl)phenyl]butanamide.
What is the SMILES notation for N-[[3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-oxo-4-[4-(sulfanylmethyl)phenyl]butanamide?
The canonical SMILES for N-[[3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-oxo-4-[4-(sulfanylmethyl)phenyl]butanamide is O=C(CCC(=O)c1ccc(CS)cc1)NCC1CN(c2ccc(N3CCCCC3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-oxo-4-[4-(sulfanylmethyl)phenyl]butanamide?
The InChIKey is QHAOMAJREWQFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O4S/c27-22-14-20(8-9-23(22)29-12-2-1-3-13-29)30-16-21(34-26(30)33)15-28-25(32)11-10-24(31)19-6-4-18(17-35)5-7-19/h4-9,14,21,35H,1-3,10-13,15-17H2,(H,28,32).
What are the key properties of N-[[3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-oxo-4-[4-(sulfanylmethyl)phenyl]butanamide?
N-[[3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-oxo-4-[4-(sulfanylmethyl)phenyl]butanamide has a molecular weight of 499.61 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-oxo-4-[4-(sulfanylmethyl)phenyl]butanamide is sourced from PubChem (CID 85097039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).