methyl 3-[3,5-difluoro-4-(thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylate

C16H18F2N2O4S — CID 69467235

IUPACmethyl 3-[3,5-difluoro-4-(thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylate
SMILESCOC(=O)C1CN(c2cc(F)c(C3CCCSNC3)c(F)c2)C(=O)O1
InChIInChI=1S/C16H18F2N2O4S/c1-23-15(21)13-8-20(16(22)24-13)10-5-11(17)14(12(18)6-10)9-3-2-4-25-19-7-9/h5-6,9,13,19H,2-4,7-8H2,1H3
InChIKeyCKAWWKRESZSLSU-UHFFFAOYSA-N
MW372.39 g/mol
LogP2.58
Rot. Bonds3

About methyl 3-[3,5-difluoro-4-(thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylate

methyl 3-[3,5-difluoro-4-(thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylate (PubChem CID 69467235) has the molecular formula C16H18F2N2O4S and a molecular weight of 372.39 g/mol. Its IUPAC name is methyl 3-[3,5-difluoro-4-(thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3,5-difluoro-4-(thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylate
PubChem CID69467235
Molecular FormulaC16H18F2N2O4S
Molecular Weight372.39 g/mol
Exact Mass372.10
IUPAC Namemethyl 3-[3,5-difluoro-4-(thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylate
SMILESCOC(=O)C1CN(c2cc(F)c(C3CCCSNC3)c(F)c2)C(=O)O1
InChIInChI=1S/C16H18F2N2O4S/c1-23-15(21)13-8-20(16(22)24-13)10-5-11(17)14(12(18)6-10)9-3-2-4-25-19-7-9/h5-6,9,13,19H,2-4,7-8H2,1H3
InChIKeyCKAWWKRESZSLSU-UHFFFAOYSA-N
XLogP2.58
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3,5-difluoro-4-(thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 69475435
methyl (5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylate
CID 11624886
(5R)-3-(4-cyclohexyl-3-fluorophenyl)-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide
CID 58746248
methyl 3-[2,6-difluoro-4-[(5R)-5-(methylcarbamoyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3-methylazetidine-1-carboxylate
CID 10287278
(5R)-3-(3,5-difluoro-4-morpholin-4-ylphenyl)-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide
CID 10215354
methyl 1-(3,5-difluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693604
tert-butyl 3-[4-(5-carbamoyl-2-oxo-1,3-oxazolidin-3-yl)-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 22505086
(5R)-3-(4-fluoro-3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidine-5-carboxamide
CID 10215035
(5R)-3-(7-fluoro-1-methyl-2-oxo-3H-indol-5-yl)-2-oxo-1,3-oxazolidine-5-carboxamide
CID 11536643
3-[4-(1,1-dioxo-1,4-thiazepan-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 11625257
(5R)-3-[3-fluoro-4-(3-hydroxycyclobutyl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylic acid
CID 69176762
methyl 3-[(5S)-3-[3,5-difluoro-4-(1,2,5-oxadiazepan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
CID 158499557

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,5-difluoro-4-(thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylate?
The IUPAC name of methyl 3-[3,5-difluoro-4-(thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylate (CID 69467235) is methyl 3-[3,5-difluoro-4-(thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylate.
What is the SMILES notation for methyl 3-[3,5-difluoro-4-(thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylate?
The canonical SMILES for methyl 3-[3,5-difluoro-4-(thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylate is COC(=O)C1CN(c2cc(F)c(C3CCCSNC3)c(F)c2)C(=O)O1.
What is the InChIKey of methyl 3-[3,5-difluoro-4-(thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylate?
The InChIKey is CKAWWKRESZSLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O4S/c1-23-15(21)13-8-20(16(22)24-13)10-5-11(17)14(12(18)6-10)9-3-2-4-25-19-7-9/h5-6,9,13,19H,2-4,7-8H2,1H3.
What are the key properties of methyl 3-[3,5-difluoro-4-(thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylate?
methyl 3-[3,5-difluoro-4-(thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylate has a molecular weight of 372.39 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,5-difluoro-4-(thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylate is sourced from PubChem (CID 69467235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).