N-[[(5S)-3-[4-[6-(benzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylsulfanyl]acetamide

C24H27FN4O3S — CID 87990767

IUPACN-[[(5S)-3-[4-[6-(benzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylsulfanyl]acetamide
SMILESCC(=O)NSC[C@@H]1CN(c2ccc(N3CC4C(C3)C4NCc3ccccc3)c(F)c2)C(=O)O1
InChIInChI=1S/C24H27FN4O3S/c1-15(30)27-33-14-18-11-29(24(31)32-18)17-7-8-22(21(25)9-17)28-12-19-20(13-28)23(19)26-10-16-5-3-2-4-6-16/h2-9,18-20,23,26H,10-14H2,1H3,(H,27,30)/t18-,19?,20?,23?/m0/s1
InChIKeyICDWSZASDVKIHR-VJWVULDSSA-N
MW470.57 g/mol
LogP3.16
Rot. Bonds8

About N-[[(5S)-3-[4-[6-(benzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylsulfanyl]acetamide

N-[[(5S)-3-[4-[6-(benzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylsulfanyl]acetamide (PubChem CID 87990767) has the molecular formula C24H27FN4O3S and a molecular weight of 470.57 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[6-(benzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-[6-(benzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylsulfanyl]acetamide
PubChem CID87990767
Molecular FormulaC24H27FN4O3S
Molecular Weight470.57 g/mol
Exact Mass470.18
IUPAC NameN-[[(5S)-3-[4-[6-(benzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylsulfanyl]acetamide
SMILESCC(=O)NSC[C@@H]1CN(c2ccc(N3CC4C(C3)C4NCc3ccccc3)c(F)c2)C(=O)O1
InChIInChI=1S/C24H27FN4O3S/c1-15(30)27-33-14-18-11-29(24(31)32-18)17-7-8-22(21(25)9-17)28-12-19-20(13-28)23(19)26-10-16-5-3-2-4-6-16/h2-9,18-20,23,26H,10-14H2,1H3,(H,27,30)/t18-,19?,20?,23?/m0/s1
InChIKeyICDWSZASDVKIHR-VJWVULDSSA-N
XLogP3.16
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5R)-3-[4-[(1R,5S)-6-(benzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 91257464
[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylsulfanylurea
CID 174371329
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189
N-[[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67226556
N-[[(5S)-3-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11290525
N-[[3-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142224217
benzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
CID 67054838
N-[[(5S)-3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 15381194
N-[[(5S)-3-[3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 18391862
4-[(5R)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoic acid
CID 129386385
N-[[3-[3-fluoro-4-(2-formyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 18700323
tert-butyl 3-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 20771012

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[6-(benzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylsulfanyl]acetamide?
The IUPAC name of N-[[(5S)-3-[4-[6-(benzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylsulfanyl]acetamide (CID 87990767) is N-[[(5S)-3-[4-[6-(benzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylsulfanyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[4-[6-(benzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylsulfanyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[4-[6-(benzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylsulfanyl]acetamide is CC(=O)NSC[C@@H]1CN(c2ccc(N3CC4C(C3)C4NCc3ccccc3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[4-[6-(benzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylsulfanyl]acetamide?
The InChIKey is ICDWSZASDVKIHR-VJWVULDSSA-N. The full InChI is InChI=1S/C24H27FN4O3S/c1-15(30)27-33-14-18-11-29(24(31)32-18)17-7-8-22(21(25)9-17)28-12-19-20(13-28)23(19)26-10-16-5-3-2-4-6-16/h2-9,18-20,23,26H,10-14H2,1H3,(H,27,30)/t18-,19?,20?,23?/m0/s1.
What are the key properties of N-[[(5S)-3-[4-[6-(benzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylsulfanyl]acetamide?
N-[[(5S)-3-[4-[6-(benzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylsulfanyl]acetamide has a molecular weight of 470.57 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-[6-(benzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylsulfanyl]acetamide is sourced from PubChem (CID 87990767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).