N-[[(5S)-3-[4-[[4-(dimethylamino)-7-hydroxycyclohepta-1,3,5-trien-1-yl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide

C21H22F4N4O3S — CID 143555253

IUPACN-[[(5S)-3-[4-[[4-(dimethylamino)-7-hydroxycyclohepta-1,3,5-trien-1-yl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
SMILESCN(C)C1=CC=C(Nc2c(F)cc(N3C[C@H](CNC(=S)C(F)F)OC3=O)cc2F)C(O)C=C1
InChIInChI=1S/C21H22F4N4O3S/c1-28(2)11-3-5-16(17(30)6-4-11)27-18-14(22)7-12(8-15(18)23)29-10-13(32-21(29)31)9-26-20(33)19(24)25/h3-8,13,17,19,27,30H,9-10H2,1-2H3,(H,26,33)/t13-,17?/m0/s1
InChIKeyJWOGKNGFVIGBMK-CWQZNGJJSA-N
MW486.49 g/mol
LogP3.14
Rot. Bonds7

About N-[[(5S)-3-[4-[[4-(dimethylamino)-7-hydroxycyclohepta-1,3,5-trien-1-yl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide

N-[[(5S)-3-[4-[[4-(dimethylamino)-7-hydroxycyclohepta-1,3,5-trien-1-yl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide (PubChem CID 143555253) has the molecular formula C21H22F4N4O3S and a molecular weight of 486.49 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[[4-(dimethylamino)-7-hydroxycyclohepta-1,3,5-trien-1-yl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-[[4-(dimethylamino)-7-hydroxycyclohepta-1,3,5-trien-1-yl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
PubChem CID143555253
Molecular FormulaC21H22F4N4O3S
Molecular Weight486.49 g/mol
Exact Mass486.13
IUPAC NameN-[[(5S)-3-[4-[[4-(dimethylamino)-7-hydroxycyclohepta-1,3,5-trien-1-yl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
SMILESCN(C)C1=CC=C(Nc2c(F)cc(N3C[C@H](CNC(=S)C(F)F)OC3=O)cc2F)C(O)C=C1
InChIInChI=1S/C21H22F4N4O3S/c1-28(2)11-3-5-16(17(30)6-4-11)27-18-14(22)7-12(8-15(18)23)29-10-13(32-21(29)31)9-26-20(33)19(24)25/h3-8,13,17,19,27,30H,9-10H2,1-2H3,(H,26,33)/t13-,17?/m0/s1
InChIKeyJWOGKNGFVIGBMK-CWQZNGJJSA-N
XLogP3.14
TPSA77.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[(5S)-3-[4-[[4-(dimethylamino)-7-hydroxycyclohepta-1,3,5-trien-1-yl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(5S)-3-[3,5-difluoro-4-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
CID 87961951
N-[[(5S)-3-[4-[(3S)-3,4-dihydroxycyclohexyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
CID 59994637
2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[(5-oxobenzo[7]annulen-6-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 143555183
N-[[3-[4-(1,1-dioxo-2,3-dihydro-1,4-thiazin-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
CID 20777111
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
N-[[(5S)-3-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
CID 10320008
2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[(1S,5R)-3-(2-hydroxyacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 11224549
2,2-difluoro-N-[[(5S)-3-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 143555420
(5S)-5-(aminomethyl)-3-[4-(1,1-dioxothian-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one;N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
CID 160722195
tert-butyl N-[3-[4-[5-[[(2,2-difluoroethanethioyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
CID 20771030
2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-(1-prop-2-enyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 143963459
tert-butyl 3-[4-[5-[[(2,2-difluoroethanethioyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 20771010

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[[4-(dimethylamino)-7-hydroxycyclohepta-1,3,5-trien-1-yl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide?
The IUPAC name of N-[[(5S)-3-[4-[[4-(dimethylamino)-7-hydroxycyclohepta-1,3,5-trien-1-yl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide (CID 143555253) is N-[[(5S)-3-[4-[[4-(dimethylamino)-7-hydroxycyclohepta-1,3,5-trien-1-yl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide.
What is the SMILES notation for N-[[(5S)-3-[4-[[4-(dimethylamino)-7-hydroxycyclohepta-1,3,5-trien-1-yl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide?
The canonical SMILES for N-[[(5S)-3-[4-[[4-(dimethylamino)-7-hydroxycyclohepta-1,3,5-trien-1-yl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide is CN(C)C1=CC=C(Nc2c(F)cc(N3C[C@H](CNC(=S)C(F)F)OC3=O)cc2F)C(O)C=C1.
What is the InChIKey of N-[[(5S)-3-[4-[[4-(dimethylamino)-7-hydroxycyclohepta-1,3,5-trien-1-yl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide?
The InChIKey is JWOGKNGFVIGBMK-CWQZNGJJSA-N. The full InChI is InChI=1S/C21H22F4N4O3S/c1-28(2)11-3-5-16(17(30)6-4-11)27-18-14(22)7-12(8-15(18)23)29-10-13(32-21(29)31)9-26-20(33)19(24)25/h3-8,13,17,19,27,30H,9-10H2,1-2H3,(H,26,33)/t13-,17?/m0/s1.
What are the key properties of N-[[(5S)-3-[4-[[4-(dimethylamino)-7-hydroxycyclohepta-1,3,5-trien-1-yl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide?
N-[[(5S)-3-[4-[[4-(dimethylamino)-7-hydroxycyclohepta-1,3,5-trien-1-yl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide has a molecular weight of 486.49 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-[[4-(dimethylamino)-7-hydroxycyclohepta-1,3,5-trien-1-yl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide is sourced from PubChem (CID 143555253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).