2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide

C26H28FN3O4S — CID 140670880

IUPAC2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCCCC1c1oc(-c2ccc(F)cc2)nc1-c1ccc(N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C26H28FN3O4S/c27-19-9-5-18(6-10-19)26-29-23(24(34-26)21-3-1-2-4-22(21)25(28)31)17-7-11-20(12-8-17)30-13-15-35(32,33)16-14-30/h5-12,21-22H,1-4,13-16H2,(H2,28,31)
InChIKeyDWOMRPLWGMHFBW-UHFFFAOYSA-N
MW497.59 g/mol
LogP4.14
Rot. Bonds5

About 2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide

2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide (PubChem CID 140670880) has the molecular formula C26H28FN3O4S and a molecular weight of 497.59 g/mol. Its IUPAC name is 2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide
PubChem CID140670880
Molecular FormulaC26H28FN3O4S
Molecular Weight497.59 g/mol
Exact Mass497.18
IUPAC Name2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCCCC1c1oc(-c2ccc(F)cc2)nc1-c1ccc(N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C26H28FN3O4S/c27-19-9-5-18(6-10-19)26-29-23(24(34-26)21-3-1-2-4-22(21)25(28)31)17-7-11-20(12-8-17)30-13-15-35(32,33)16-14-30/h5-12,21-22H,1-4,13-16H2,(H2,28,31)
InChIKeyDWOMRPLWGMHFBW-UHFFFAOYSA-N
XLogP4.14
TPSA106.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
(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
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
trans-(1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohexane-1-carboxylic acid
CID 118008969
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
N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]cyclohexane-1-carboxamide
CID 118011237
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-methyl (1R,2R)-2-[5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohexane-1-carboxylate
CID 118009413
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
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
N-(1-cyanocyclopropyl)-2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(2,2,2-trifluoroethyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide
CID 123349177

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide?
The IUPAC name of 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) is 2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide is NC(=O)C1CCCCC1c1oc(-c2ccc(F)cc2)nc1-c1ccc(N2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of 2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide?
The InChIKey is DWOMRPLWGMHFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O4S/c27-19-9-5-18(6-10-19)26-29-23(24(34-26)21-3-1-2-4-22(21)25(28)31)17-7-11-20(12-8-17)30-13-15-35(32,33)16-14-30/h5-12,21-22H,1-4,13-16H2,(H2,28,31).
What are the key properties of 2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide?
2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide has a molecular weight of 497.59 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-(4-fluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 140670880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).