(5S)-3-[4-(1-ethanethioyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one

C19H25FN4O3S — CID 161486839

IUPAC(5S)-3-[4-(1-ethanethioyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
SMILESCC(=O)CC[C@H]1CN(c2ccc(N3CCNN(C(C)=S)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C19H25FN4O3S/c1-13(25)3-5-16-12-23(19(26)27-16)15-4-6-18(17(20)11-15)22-8-7-21-24(10-9-22)14(2)28/h4,6,11,16,21H,3,5,7-10,12H2,1-2H3/t16-/m0/s1
InChIKeyWFBSAEIHFHTEPY-INIZCTEOSA-N
MW408.50 g/mol
LogP2.49
Rot. Bonds5

About (5S)-3-[4-(1-ethanethioyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one

(5S)-3-[4-(1-ethanethioyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one (PubChem CID 161486839) has the molecular formula C19H25FN4O3S and a molecular weight of 408.50 g/mol. Its IUPAC name is (5S)-3-[4-(1-ethanethioyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-3-[4-(1-ethanethioyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
PubChem CID161486839
Molecular FormulaC19H25FN4O3S
Molecular Weight408.50 g/mol
Exact Mass408.16
IUPAC Name(5S)-3-[4-(1-ethanethioyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
SMILESCC(=O)CC[C@H]1CN(c2ccc(N3CCNN(C(C)=S)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C19H25FN4O3S/c1-13(25)3-5-16-12-23(19(26)27-16)15-4-6-18(17(20)11-15)22-8-7-21-24(10-9-22)14(2)28/h4,6,11,16,21H,3,5,7-10,12H2,1-2H3/t16-/m0/s1
InChIKeyWFBSAEIHFHTEPY-INIZCTEOSA-N
XLogP2.49
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5S)-3-[3-fluoro-4-[1-(pyridine-2-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 147604971
(5S)-3-[3-fluoro-4-(1-phenylsulfanylperoxy-1,2,5-triazepan-5-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 147879889
(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 58372627
(5S)-3-[3-fluoro-4-[1-[(4-morpholin-4-ylphenyl)methyl]-1,2,5-triazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 159679596
(5S)-3-[4-(4,4-dimethyl-1,4-azasilinan-1-yl)-3-fluorophenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 158399329
N-[[(5S)-3-[3-fluoro-4-[1-(2-hydroxyacetyl)-1,2,5-triazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 25252719
5-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-triazepane-1-carboxamide
CID 163558720
(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
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-(2-hydroxyethyl)-1,2,5-oxadiazepan-5-yl]phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 159778683
(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
N-[[(5S)-3-[4-(1-benzoyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 24757581

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[4-(1-ethanethioyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-3-[4-(1-ethanethioyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one (CID 161486839) is (5S)-3-[4-(1-ethanethioyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-3-[4-(1-ethanethioyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-3-[4-(1-ethanethioyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one is CC(=O)CC[C@H]1CN(c2ccc(N3CCNN(C(C)=S)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of (5S)-3-[4-(1-ethanethioyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one?
The InChIKey is WFBSAEIHFHTEPY-INIZCTEOSA-N. The full InChI is InChI=1S/C19H25FN4O3S/c1-13(25)3-5-16-12-23(19(26)27-16)15-4-6-18(17(20)11-15)22-8-7-21-24(10-9-22)14(2)28/h4,6,11,16,21H,3,5,7-10,12H2,1-2H3/t16-/m0/s1.
What are the key properties of (5S)-3-[4-(1-ethanethioyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one?
(5S)-3-[4-(1-ethanethioyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one has a molecular weight of 408.50 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[4-(1-ethanethioyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 161486839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).