(5S)-5-[(cyclopropylamino)methyl]-3-[3,5-difluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one

C18H23F2N3O2S — CID 135148473

IUPAC(5S)-5-[(cyclopropylamino)methyl]-3-[3,5-difluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](CNC2CC2)CN1c1cc(F)c(N2CCCSCC2)c(F)c1
InChIInChI=1S/C18H23F2N3O2S/c19-15-8-13(9-16(20)17(15)22-4-1-6-26-7-5-22)23-11-14(25-18(23)24)10-21-12-2-3-12/h8-9,12,14,21H,1-7,10-11H2/t14-/m0/s1
InChIKeyBTQGNCKFYDVMCA-AWEZNQCLSA-N
MW383.46 g/mol
LogP2.99
Rot. Bonds5

About (5S)-5-[(cyclopropylamino)methyl]-3-[3,5-difluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one

(5S)-5-[(cyclopropylamino)methyl]-3-[3,5-difluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 135148473) has the molecular formula C18H23F2N3O2S and a molecular weight of 383.46 g/mol. Its IUPAC name is (5S)-5-[(cyclopropylamino)methyl]-3-[3,5-difluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[(cyclopropylamino)methyl]-3-[3,5-difluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one
PubChem CID135148473
Molecular FormulaC18H23F2N3O2S
Molecular Weight383.46 g/mol
Exact Mass383.15
IUPAC Name(5S)-5-[(cyclopropylamino)methyl]-3-[3,5-difluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](CNC2CC2)CN1c1cc(F)c(N2CCCSCC2)c(F)c1
InChIInChI=1S/C18H23F2N3O2S/c19-15-8-13(9-16(20)17(15)22-4-1-6-26-7-5-22)23-11-14(25-18(23)24)10-21-12-2-3-12/h8-9,12,14,21H,1-7,10-11H2/t14-/m0/s1
InChIKeyBTQGNCKFYDVMCA-AWEZNQCLSA-N
XLogP2.99
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 126495986
N-[[(5S)-3-(3,5-difluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methanol
CID 166748430
(5S)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(3-oxohexyl)-1,3-oxazolidin-2-one
CID 157071806
5-[[[(Z)-2-aminoethenyl]amino]methyl]-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one
CID 126496109
[(5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
CID 126495985
(5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(triazol-2-ylmethyl)-1,3-oxazolidin-2-one
CID 126484479
N-[[3-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 126483722
N-[[(5S)-3-[4-(4-aminopiperidin-1-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68943046
N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopentanecarbothioamide
CID 18619435
(5R)-3-[3-fluoro-4-(1,4-thiazepan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one
CID 59960314
N-[[(5S)-3-[3,5-difluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclobutanecarboxamide
CID 126496070
3-[3,5-difluoro-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one
CID 143999318

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(cyclopropylamino)methyl]-3-[3,5-difluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-5-[(cyclopropylamino)methyl]-3-[3,5-difluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one (CID 135148473) is (5S)-5-[(cyclopropylamino)methyl]-3-[3,5-difluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-5-[(cyclopropylamino)methyl]-3-[3,5-difluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-5-[(cyclopropylamino)methyl]-3-[3,5-difluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one is O=C1O[C@@H](CNC2CC2)CN1c1cc(F)c(N2CCCSCC2)c(F)c1.
What is the InChIKey of (5S)-5-[(cyclopropylamino)methyl]-3-[3,5-difluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is BTQGNCKFYDVMCA-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23F2N3O2S/c19-15-8-13(9-16(20)17(15)22-4-1-6-26-7-5-22)23-11-14(25-18(23)24)10-21-12-2-3-12/h8-9,12,14,21H,1-7,10-11H2/t14-/m0/s1.
What are the key properties of (5S)-5-[(cyclopropylamino)methyl]-3-[3,5-difluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one?
(5S)-5-[(cyclopropylamino)methyl]-3-[3,5-difluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 383.46 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(cyclopropylamino)methyl]-3-[3,5-difluoro-4-(1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 135148473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).