1-[2-[(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]-4,4-difluorocyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile

C31H30F3N3O4S — CID 147477398

IUPAC1-[2-[(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]-4,4-difluorocyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile
SMILESN#CC1(CC(=O)[C@@H]2CCC(F)(F)C[C@H]2c2oc(-c3ccc(F)cc3)nc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
InChIInChI=1S/C31H30F3N3O4S/c32-22-5-1-21(2-6-22)29-36-27(20-3-7-23(8-4-20)37-13-15-42(39,40)16-14-37)28(41-29)25-17-31(33,34)10-9-24(25)26(38)18-30(19-35)11-12-30/h1-8,24-25H,9-18H2/t24-,25-/m1/s1
InChIKeyFCYJRNNYQWDDNV-JWQCQUIFSA-N
MW597.66 g/mol
LogP6.16
Rot. Bonds7

About 1-[2-[(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]-4,4-difluorocyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile

1-[2-[(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]-4,4-difluorocyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile (PubChem CID 147477398) has the molecular formula C31H30F3N3O4S and a molecular weight of 597.66 g/mol. Its IUPAC name is 1-[2-[(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]-4,4-difluorocyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[2-[(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]-4,4-difluorocyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile
PubChem CID147477398
Molecular FormulaC31H30F3N3O4S
Molecular Weight597.66 g/mol
Exact Mass597.19
IUPAC Name1-[2-[(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]-4,4-difluorocyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile
SMILESN#CC1(CC(=O)[C@@H]2CCC(F)(F)C[C@H]2c2oc(-c3ccc(F)cc3)nc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
InChIInChI=1S/C31H30F3N3O4S/c32-22-5-1-21(2-6-22)29-36-27(20-3-7-23(8-4-20)37-13-15-42(39,40)16-14-37)28(41-29)25-17-31(33,34)10-9-24(25)26(38)18-30(19-35)11-12-30/h1-8,24-25H,9-18H2/t24-,25-/m1/s1
InChIKeyFCYJRNNYQWDDNV-JWQCQUIFSA-N
XLogP6.16
TPSA104.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.66
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2-[(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]-4,4-difluorocyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile with MolForge

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Related Compounds

1-[2-[(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile
CID 161308347
N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]-5,5-difluorocyclohexane-1-carboxamide
CID 118011070
1-[2-[(1R,2R)-5,5-difluoro-2-[2-(4-fluorophenyl)-4-[4-(morpholine-4-carbonyl)phenyl]-1,3-oxazol-5-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile
CID 153024773
2-[5-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-2-yl]benzonitrile
CID 161200855
1-[2-[(1R,2R)-2-[2-(2,4-difluorophenyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazol-5-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile
CID 159846844
1-[2-[(1R,2R,5S)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-5-yl]-5-fluorocyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile
CID 159880735
(2S)-2-cyclohexyl-4-[(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexyl]-4-oxobutanenitrile
CID 158476303
2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide
CID 140670880
N-[cyano(cyclohexyl)methyl]-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide
CID 123225326
N-(1-cyanopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide
CID 123350647
1-[2-[2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-dimethylcyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile
CID 157073189
1-[2-[(1R,2R)-4,4-dichloro-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile
CID 149074155

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]-4,4-difluorocyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[2-[(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]-4,4-difluorocyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile (CID 147477398) is 1-[2-[(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]-4,4-difluorocyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[2-[(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]-4,4-difluorocyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[2-[(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]-4,4-difluorocyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile is N#CC1(CC(=O)[C@@H]2CCC(F)(F)C[C@H]2c2oc(-c3ccc(F)cc3)nc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1.
What is the InChIKey of 1-[2-[(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]-4,4-difluorocyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile?
The InChIKey is FCYJRNNYQWDDNV-JWQCQUIFSA-N. The full InChI is InChI=1S/C31H30F3N3O4S/c32-22-5-1-21(2-6-22)29-36-27(20-3-7-23(8-4-20)37-13-15-42(39,40)16-14-37)28(41-29)25-17-31(33,34)10-9-24(25)26(38)18-30(19-35)11-12-30/h1-8,24-25H,9-18H2/t24-,25-/m1/s1.
What are the key properties of 1-[2-[(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]-4,4-difluorocyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile?
1-[2-[(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]-4,4-difluorocyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile has a molecular weight of 597.66 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,2R)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]-4,4-difluorocyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 147477398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).