(5S)-3-[3-fluoro-4-[2-(pyridine-4-carbothioyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one

C23H25FN4O4S — CID 148672305

IUPAC(5S)-3-[3-fluoro-4-[2-(pyridine-4-carbothioyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
SMILESCC(=O)CC[C@H]1CN(c2ccc(N3CCON(C(=S)c4ccncc4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C23H25FN4O4S/c1-16(29)2-4-19-15-27(23(30)32-19)18-3-5-21(20(24)14-18)26-10-11-28(31-13-12-26)22(33)17-6-8-25-9-7-17/h3,5-9,14,19H,2,4,10-13,15H2,1H3/t19-/m0/s1
InChIKeyNPYQILBKAQGWJG-IBGZPJMESA-N
MW472.54 g/mol
LogP3.34
Rot. Bonds6

About (5S)-3-[3-fluoro-4-[2-(pyridine-4-carbothioyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one

(5S)-3-[3-fluoro-4-[2-(pyridine-4-carbothioyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one (PubChem CID 148672305) has the molecular formula C23H25FN4O4S and a molecular weight of 472.54 g/mol. Its IUPAC name is (5S)-3-[3-fluoro-4-[2-(pyridine-4-carbothioyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-3-[3-fluoro-4-[2-(pyridine-4-carbothioyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
PubChem CID148672305
Molecular FormulaC23H25FN4O4S
Molecular Weight472.54 g/mol
Exact Mass472.16
IUPAC Name(5S)-3-[3-fluoro-4-[2-(pyridine-4-carbothioyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
SMILESCC(=O)CC[C@H]1CN(c2ccc(N3CCON(C(=S)c4ccncc4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C23H25FN4O4S/c1-16(29)2-4-19-15-27(23(30)32-19)18-3-5-21(20(24)14-18)26-10-11-28(31-13-12-26)22(33)17-6-8-25-9-7-17/h3,5-9,14,19H,2,4,10-13,15H2,1H3/t19-/m0/s1
InChIKeyNPYQILBKAQGWJG-IBGZPJMESA-N
XLogP3.34
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5S)-3-[3-fluoro-4-[2-(pyridine-4-carbothioyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

5-[2-fluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-N,N-dimethyl-1,2,5-oxadiazepane-2-carboxamide
CID 152938289
(5S)-3-[3-fluoro-4-[2-(furan-2-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 159562341
(5S)-3-[3-fluoro-4-(2-propan-2-yl-1,2,5-oxadiazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 147769623
(5S)-3-[3-fluoro-4-[2-(2-hydroxyethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 159778683
methyl 2-[5-[2-fluoro-4-[(5S)-2-oxo-5-(3-oxobutyl)-1,3-oxazolidin-3-yl]phenyl]-1,2,5-oxadiazepan-2-yl]acetate
CID 157386542
(5S)-3-[3-fluoro-4-[2-[2-(tetrazol-2-yl)acetyl]-1,2,5-oxadiazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 162216104
(5S)-3-[3-fluoro-4-(2-phenacyl-1,2,5-oxadiazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 159204149
(5S)-3-[4-(4,4-dimethyl-1,4-azasilinan-1-yl)-3-fluorophenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 158399329
(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 58372627
(5S)-3-[4-(1-ethanethioyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 161486839
O-methyl 3-[(5S)-3-[4-(1,3-dioxo-2-pyridin-4-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,5]triazepin-7-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate
CID 146926195
(5S)-5-(4,4-difluoro-3-oxobutyl)-3-[3-fluoro-4-[2-(pyridin-4-ylmethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
CID 146768212

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[3-fluoro-4-[2-(pyridine-4-carbothioyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-3-[3-fluoro-4-[2-(pyridine-4-carbothioyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one (CID 148672305) is (5S)-3-[3-fluoro-4-[2-(pyridine-4-carbothioyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-3-[3-fluoro-4-[2-(pyridine-4-carbothioyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-3-[3-fluoro-4-[2-(pyridine-4-carbothioyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one is CC(=O)CC[C@H]1CN(c2ccc(N3CCON(C(=S)c4ccncc4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of (5S)-3-[3-fluoro-4-[2-(pyridine-4-carbothioyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one?
The InChIKey is NPYQILBKAQGWJG-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25FN4O4S/c1-16(29)2-4-19-15-27(23(30)32-19)18-3-5-21(20(24)14-18)26-10-11-28(31-13-12-26)22(33)17-6-8-25-9-7-17/h3,5-9,14,19H,2,4,10-13,15H2,1H3/t19-/m0/s1.
What are the key properties of (5S)-3-[3-fluoro-4-[2-(pyridine-4-carbothioyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one?
(5S)-3-[3-fluoro-4-[2-(pyridine-4-carbothioyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one has a molecular weight of 472.54 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[3-fluoro-4-[2-(pyridine-4-carbothioyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 148672305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).