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

C15H17F2N3O5S — CID 11625257

IUPAC3-[4-(1,1-dioxo-1,4-thiazepan-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESNC(=O)C1CN(c2cc(F)c(N3CCCS(=O)(=O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C15H17F2N3O5S/c16-10-6-9(20-8-12(14(18)21)25-15(20)22)7-11(17)13(10)19-2-1-4-26(23,24)5-3-19/h6-7,12H,1-5,8H2,(H2,18,21)
InChIKeyOZSXRHGIFHBWJA-UHFFFAOYSA-N
MW389.38 g/mol
LogP0.40
Rot. Bonds3

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

3-[4-(1,1-dioxo-1,4-thiazepan-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidine-5-carboxamide (PubChem CID 11625257) has the molecular formula C15H17F2N3O5S and a molecular weight of 389.38 g/mol. Its IUPAC name is 3-[4-(1,1-dioxo-1,4-thiazepan-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidine-5-carboxamide.

Molecular Properties

Compound Name3-[4-(1,1-dioxo-1,4-thiazepan-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidine-5-carboxamide
PubChem CID11625257
Molecular FormulaC15H17F2N3O5S
Molecular Weight389.38 g/mol
Exact Mass389.09
IUPAC Name3-[4-(1,1-dioxo-1,4-thiazepan-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidine-5-carboxamide
SMILESNC(=O)C1CN(c2cc(F)c(N3CCCS(=O)(=O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C15H17F2N3O5S/c16-10-6-9(20-8-12(14(18)21)25-15(20)22)7-11(17)13(10)19-2-1-4-26(23,24)5-3-19/h6-7,12H,1-5,8H2,(H2,18,21)
InChIKeyOZSXRHGIFHBWJA-UHFFFAOYSA-N
XLogP0.40
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-(aminomethyl)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one
CID 68878196
(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
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-(7-fluoro-1-methyl-2-oxo-3H-indol-5-yl)-2-oxo-1,3-oxazolidine-5-carboxamide
CID 11536643
(5R)-3-(3,5-difluoro-4-morpholin-4-ylphenyl)-N-methyl-2-oxo-1,3-oxazolidine-5-carboxamide
CID 10215354
3-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 69022376
actinium;[3-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylazanide
CID 22943605
(5R)-2-oxo-3-(1,6,6-trifluoro-8-oxo-9,10-dihydropyrido[2,1-c][1,4]benzoxazin-3-yl)-1,3-oxazolidine-5-carboxamide
CID 58746273
(5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 126495986
3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 175116474
(5R)-3-(4-fluoro-3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidine-5-carboxamide
CID 10215035
(5R)-N-butyl-3-(3,5-difluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide
CID 142669422

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-dioxo-1,4-thiazepan-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidine-5-carboxamide?
The IUPAC name of 3-[4-(1,1-dioxo-1,4-thiazepan-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidine-5-carboxamide (CID 11625257) is 3-[4-(1,1-dioxo-1,4-thiazepan-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidine-5-carboxamide.
What is the SMILES notation for 3-[4-(1,1-dioxo-1,4-thiazepan-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidine-5-carboxamide?
The canonical SMILES for 3-[4-(1,1-dioxo-1,4-thiazepan-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidine-5-carboxamide is NC(=O)C1CN(c2cc(F)c(N3CCCS(=O)(=O)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of 3-[4-(1,1-dioxo-1,4-thiazepan-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidine-5-carboxamide?
The InChIKey is OZSXRHGIFHBWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O5S/c16-10-6-9(20-8-12(14(18)21)25-15(20)22)7-11(17)13(10)19-2-1-4-26(23,24)5-3-19/h6-7,12H,1-5,8H2,(H2,18,21).
What are the key properties of 3-[4-(1,1-dioxo-1,4-thiazepan-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidine-5-carboxamide?
3-[4-(1,1-dioxo-1,4-thiazepan-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidine-5-carboxamide has a molecular weight of 389.38 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-dioxo-1,4-thiazepan-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 11625257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).