1-(4-cyanophenyl)-3-[[(5S)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiourea

C23H22FN5O3S — CID 134144709

IUPAC1-(4-cyanophenyl)-3-[[(5S)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiourea
SMILESN#Cc1ccc(NC(=S)NC[C@H]2CN(c3ccc(N4CC5(COC5)C4)c(F)c3)C(=O)O2)cc1
InChIInChI=1S/C23H22FN5O3S/c24-19-7-17(5-6-20(19)28-11-23(12-28)13-31-14-23)29-10-18(32-22(29)30)9-26-21(33)27-16-3-1-15(8-25)2-4-16/h1-7,18H,9-14H2,(H2,26,27,33)/t18-/m0/s1
InChIKeyHPBOFOCERKKJRX-SFHVURJKSA-N
MW467.53 g/mol
LogP2.85
Rot. Bonds5

About 1-(4-cyanophenyl)-3-[[(5S)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiourea

1-(4-cyanophenyl)-3-[[(5S)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiourea (PubChem CID 134144709) has the molecular formula C23H22FN5O3S and a molecular weight of 467.53 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-[[(5S)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-[[(5S)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiourea
PubChem CID134144709
Molecular FormulaC23H22FN5O3S
Molecular Weight467.53 g/mol
Exact Mass467.14
IUPAC Name1-(4-cyanophenyl)-3-[[(5S)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiourea
SMILESN#Cc1ccc(NC(=S)NC[C@H]2CN(c3ccc(N4CC5(COC5)C4)c(F)c3)C(=O)O2)cc1
InChIInChI=1S/C23H22FN5O3S/c24-19-7-17(5-6-20(19)28-11-23(12-28)13-31-14-23)29-10-18(32-22(29)30)9-26-21(33)27-16-3-1-15(8-25)2-4-16/h1-7,18H,9-14H2,(H2,26,27,33)/t18-/m0/s1
InChIKeyHPBOFOCERKKJRX-SFHVURJKSA-N
XLogP2.85
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 52.85
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamic acid
CID 126483798
3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 126496189
(5S)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-[(1,2-oxazol-3-ylamino)methyl]-1,3-oxazolidin-2-one
CID 126495110
N-[[(5S)-3-[4-[(5-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
CID 143554870
1-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
CID 139799553
methyl N-[[(5S)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 126494437
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 12040041
N-[[(5S)-3-[4-[(4-amino-5-oxocyclohepta-1,3,6-trien-1-yl)amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
CID 143555285
1-[[(5S)-3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
CID 139799574
N-[[3-[4-(4-cyanophenyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69098886
1-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
CID 21187491
N-[[(5S)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioyl]benzamide
CID 10575194

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-[[(5S)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiourea?
The IUPAC name of 1-(4-cyanophenyl)-3-[[(5S)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiourea (CID 134144709) is 1-(4-cyanophenyl)-3-[[(5S)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiourea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-[[(5S)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiourea?
The canonical SMILES for 1-(4-cyanophenyl)-3-[[(5S)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiourea is N#Cc1ccc(NC(=S)NC[C@H]2CN(c3ccc(N4CC5(COC5)C4)c(F)c3)C(=O)O2)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-[[(5S)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiourea?
The InChIKey is HPBOFOCERKKJRX-SFHVURJKSA-N. The full InChI is InChI=1S/C23H22FN5O3S/c24-19-7-17(5-6-20(19)28-11-23(12-28)13-31-14-23)29-10-18(32-22(29)30)9-26-21(33)27-16-3-1-15(8-25)2-4-16/h1-7,18H,9-14H2,(H2,26,27,33)/t18-/m0/s1.
What are the key properties of 1-(4-cyanophenyl)-3-[[(5S)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiourea?
1-(4-cyanophenyl)-3-[[(5S)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiourea has a molecular weight of 467.53 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-[[(5S)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiourea is sourced from PubChem (CID 134144709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).