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

C15H17F2N3O3S — CID 69475435

IUPAC3-[3,5-difluoro-4-(thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESNC(=O)C1CN(c2cc(F)c(C3CCCSNC3)c(F)c2)C(=O)O1
InChIInChI=1S/C15H17F2N3O3S/c16-10-4-9(20-7-12(14(18)21)23-15(20)22)5-11(17)13(10)8-2-1-3-24-19-6-8/h4-5,8,12,19H,1-3,6-7H2,(H2,18,21)
InChIKeyZJPUELKXNAQOPA-UHFFFAOYSA-N
MW357.38 g/mol
LogP1.89
Rot. Bonds3

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

3-[3,5-difluoro-4-(thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide (PubChem CID 69475435) has the molecular formula C15H17F2N3O3S and a molecular weight of 357.38 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-(thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide.

Molecular Properties

Compound Name3-[3,5-difluoro-4-(thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide
PubChem CID69475435
Molecular FormulaC15H17F2N3O3S
Molecular Weight357.38 g/mol
Exact Mass357.10
IUPAC Name3-[3,5-difluoro-4-(thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESNC(=O)C1CN(c2cc(F)c(C3CCCSNC3)c(F)c2)C(=O)O1
InChIInChI=1S/C15H17F2N3O3S/c16-10-4-9(20-7-12(14(18)21)23-15(20)22)5-11(17)13(10)8-2-1-3-24-19-6-8/h4-5,8,12,19H,1-3,6-7H2,(H2,18,21)
InChIKeyZJPUELKXNAQOPA-UHFFFAOYSA-N
XLogP1.89
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3,5-difluoro-4-(thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylate
CID 69467235
(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-(4-hydroxycyclohexyl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide;(5R)-3-[3-fluoro-4-(4-oxocyclohexyl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 159385932
3-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 69022376
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-[(1R,5S)-3,3-dioxo-3λ6-thiabicyclo[3.1.0]hexan-6-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 58978127
(5R)-2-oxo-3-(1,6,6-trifluoro-8-oxopyrido[2,1-c][1,4]benzoxazin-3-yl)-1,3-oxazolidine-5-carboxamide
CID 58746313
(5R)-3-(4-cyclopropyl-3-oxo-1,4-benzoxazin-7-yl)-2-oxo-1,3-oxazolidine-5-carboxamide
CID 58746333
(5R)-3-(4-cyclohexyl-3-fluorophenyl)-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide
CID 58746248
(5R)-3-[14-fluoro-5-(methylamino)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-12-yl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 58746357

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-(thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide?
The IUPAC name of 3-[3,5-difluoro-4-(thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide (CID 69475435) is 3-[3,5-difluoro-4-(thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide.
What is the SMILES notation for 3-[3,5-difluoro-4-(thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide?
The canonical SMILES for 3-[3,5-difluoro-4-(thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide is NC(=O)C1CN(c2cc(F)c(C3CCCSNC3)c(F)c2)C(=O)O1.
What is the InChIKey of 3-[3,5-difluoro-4-(thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide?
The InChIKey is ZJPUELKXNAQOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O3S/c16-10-4-9(20-7-12(14(18)21)23-15(20)22)5-11(17)13(10)8-2-1-3-24-19-6-8/h4-5,8,12,19H,1-3,6-7H2,(H2,18,21).
What are the key properties of 3-[3,5-difluoro-4-(thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide?
3-[3,5-difluoro-4-(thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide has a molecular weight of 357.38 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-4-(thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 69475435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).