N-[[3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide

C19H19FN6O3S — CID 87731879

IUPACN-[[3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide
SMILESO=C(CS)NCC1CN(c2ccc(-c3ncc(Cn4cccn4)[nH]3)c(F)c2)C(=O)O1
InChIInChI=1S/C19H19FN6O3S/c20-16-6-13(26-10-14(29-19(26)28)8-21-17(27)11-30)2-3-15(16)18-22-7-12(24-18)9-25-5-1-4-23-25/h1-7,14,30H,8-11H2,(H,21,27)(H,22,24)
InChIKeyQWQFGTOBEKWRJH-UHFFFAOYSA-N
MW430.47 g/mol
LogP1.83
Rot. Bonds7

About N-[[3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide

N-[[3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide (PubChem CID 87731879) has the molecular formula C19H19FN6O3S and a molecular weight of 430.47 g/mol. Its IUPAC name is N-[[3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide.

Molecular Properties

Compound NameN-[[3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide
PubChem CID87731879
Molecular FormulaC19H19FN6O3S
Molecular Weight430.47 g/mol
Exact Mass430.12
IUPAC NameN-[[3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide
SMILESO=C(CS)NCC1CN(c2ccc(-c3ncc(Cn4cccn4)[nH]3)c(F)c2)C(=O)O1
InChIInChI=1S/C19H19FN6O3S/c20-16-6-13(26-10-14(29-19(26)28)8-21-17(27)11-30)2-3-15(16)18-22-7-12(24-18)9-25-5-1-4-23-25/h1-7,14,30H,8-11H2,(H,21,27)(H,22,24)
InChIKeyQWQFGTOBEKWRJH-UHFFFAOYSA-N
XLogP1.83
TPSA105.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,2-dichloro-N-[[3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide
CID 69173881
N-[[3-[3-fluoro-4-[6-(pyrazol-1-ylmethyl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 22274076
N-[[(5S)-3-[3-fluoro-4-[4-(pyrazol-1-ylmethyl)-1,3-oxazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 25120883
3-[4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1H-imidazol-2-yl]-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 70203307
(5S)-3-[3-fluoro-4-(1H-imidazol-2-yl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one
CID 70202099
N-[[(5S)-3-[3-fluoro-4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11756137
N-[[(5S)-3-[3-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide
CID 54499771
3-[[(5S)-3-[4-[4-[(5R)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylamino]-3-oxopropanoic acid
CID 10370215
N-[[3-(3-fluoro-4-pyridin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10381901
tris(N-[[(5S)-3-(3,5-difluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide);(5R)-3-(3,5-difluoro-4-methylphenyl)-5-(pyrazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 160853347
N-[[3-[3-fluoro-4-[1-(1H-imidazol-5-ylmethyl)triazol-4-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68773382
N-[[3-[3-fluoro-4-[4-[2-(triazol-1-yl)ethyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 22274316

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide?
The IUPAC name of N-[[3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide (CID 87731879) is N-[[3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide.
What is the SMILES notation for N-[[3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide?
The canonical SMILES for N-[[3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide is O=C(CS)NCC1CN(c2ccc(-c3ncc(Cn4cccn4)[nH]3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide?
The InChIKey is QWQFGTOBEKWRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6O3S/c20-16-6-13(26-10-14(29-19(26)28)8-21-17(27)11-30)2-3-15(16)18-22-7-12(24-18)9-25-5-1-4-23-25/h1-7,14,30H,8-11H2,(H,21,27)(H,22,24).
What are the key properties of N-[[3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide?
N-[[3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide has a molecular weight of 430.47 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-fluoro-4-[5-(pyrazol-1-ylmethyl)-1H-imidazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide is sourced from PubChem (CID 87731879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).