1-[2-[(1R,2R)-2-[2-(2,4-difluoroanilino)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile

C31H32F2N4O3S2 — CID 153045294

IUPAC1-[2-[(1R,2R)-2-[2-(2,4-difluoroanilino)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile
SMILESN#CC1(CC(=O)[C@@H]2CCCC[C@H]2c2nc(Nc3ccc(F)cc3F)sc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
InChIInChI=1S/C31H32F2N4O3S2/c32-21-7-10-26(25(33)17-21)35-30-36-28(24-4-2-1-3-23(24)27(38)18-31(19-34)11-12-31)29(41-30)20-5-8-22(9-6-20)37-13-15-42(39,40)16-14-37/h5-10,17,23-24H,1-4,11-16,18H2,(H,35,36)/t23-,24-/m1/s1
InChIKeyVGMHTCAUOXPJOF-DNQXCXABSA-N
MW610.75 g/mol
LogP6.60
Rot. Bonds8

About 1-[2-[(1R,2R)-2-[2-(2,4-difluoroanilino)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile

1-[2-[(1R,2R)-2-[2-(2,4-difluoroanilino)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile (PubChem CID 153045294) has the molecular formula C31H32F2N4O3S2 and a molecular weight of 610.75 g/mol. Its IUPAC name is 1-[2-[(1R,2R)-2-[2-(2,4-difluoroanilino)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[2-[(1R,2R)-2-[2-(2,4-difluoroanilino)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile
PubChem CID153045294
Molecular FormulaC31H32F2N4O3S2
Molecular Weight610.75 g/mol
Exact Mass610.19
IUPAC Name1-[2-[(1R,2R)-2-[2-(2,4-difluoroanilino)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile
SMILESN#CC1(CC(=O)[C@@H]2CCCC[C@H]2c2nc(Nc3ccc(F)cc3F)sc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
InChIInChI=1S/C31H32F2N4O3S2/c32-21-7-10-26(25(33)17-21)35-30-36-28(24-4-2-1-3-23(24)27(38)18-31(19-34)11-12-31)29(41-30)20-5-8-22(9-6-20)37-13-15-42(39,40)16-14-37/h5-10,17,23-24H,1-4,11-16,18H2,(H,35,36)/t23-,24-/m1/s1
InChIKeyVGMHTCAUOXPJOF-DNQXCXABSA-N
XLogP6.60
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.75
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[2-[(1R,2R)-2-[2-(2,4-difluoroanilino)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile with MolForge

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Related Compounds

(2R)-N-(1-cyanocyclopropyl)-2-[2-(2,4-difluoroanilino)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 166839704
1-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(3-fluorophenyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile
CID 159809166
1-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-pyrimidin-2-yl-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile
CID 158951275
1-[2-[(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(1-phenylcyclopropyl)-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile
CID 159884000
N-[4-[(1R,2R)-2-[2-(1-cyanocyclopropyl)acetyl]cyclohexyl]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]-N-methylbenzenesulfonamide
CID 153254231
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)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-pyrazol-1-ylphenyl)pyrazol-3-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile
CID 160982066
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)-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
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 118018116
N-(1-cyanopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(5-fluoro-2-pyridinyl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 123205753
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
CID 126602956

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,2R)-2-[2-(2,4-difluoroanilino)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[2-[(1R,2R)-2-[2-(2,4-difluoroanilino)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile (CID 153045294) is 1-[2-[(1R,2R)-2-[2-(2,4-difluoroanilino)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[2-[(1R,2R)-2-[2-(2,4-difluoroanilino)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[2-[(1R,2R)-2-[2-(2,4-difluoroanilino)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile is N#CC1(CC(=O)[C@@H]2CCCC[C@H]2c2nc(Nc3ccc(F)cc3F)sc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1.
What is the InChIKey of 1-[2-[(1R,2R)-2-[2-(2,4-difluoroanilino)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile?
The InChIKey is VGMHTCAUOXPJOF-DNQXCXABSA-N. The full InChI is InChI=1S/C31H32F2N4O3S2/c32-21-7-10-26(25(33)17-21)35-30-36-28(24-4-2-1-3-23(24)27(38)18-31(19-34)11-12-31)29(41-30)20-5-8-22(9-6-20)37-13-15-42(39,40)16-14-37/h5-10,17,23-24H,1-4,11-16,18H2,(H,35,36)/t23-,24-/m1/s1.
What are the key properties of 1-[2-[(1R,2R)-2-[2-(2,4-difluoroanilino)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile?
1-[2-[(1R,2R)-2-[2-(2,4-difluoroanilino)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile has a molecular weight of 610.75 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,2R)-2-[2-(2,4-difluoroanilino)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-4-yl]cyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 153045294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).