3-[4-(4-chlorophenyl)-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one

C23H29ClN2O4S — CID 21088713

IUPAC3-[4-(4-chlorophenyl)-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
SMILESCC1(c2nc(-c3ccc(Cl)cc3)c(CCC(=O)N3CCS(=O)(=O)CC3)o2)CCCCC1
InChIInChI=1S/C23H29ClN2O4S/c1-23(11-3-2-4-12-23)22-25-21(17-5-7-18(24)8-6-17)19(30-22)9-10-20(27)26-13-15-31(28,29)16-14-26/h5-8H,2-4,9-16H2,1H3
InChIKeyFDZNXDWOEBVXGK-UHFFFAOYSA-N
MW465.02 g/mol
LogP4.41
Rot. Bonds5

About 3-[4-(4-chlorophenyl)-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one

3-[4-(4-chlorophenyl)-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one (PubChem CID 21088713) has the molecular formula C23H29ClN2O4S and a molecular weight of 465.02 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
PubChem CID21088713
Molecular FormulaC23H29ClN2O4S
Molecular Weight465.02 g/mol
Exact Mass464.15
IUPAC Name3-[4-(4-chlorophenyl)-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
SMILESCC1(c2nc(-c3ccc(Cl)cc3)c(CCC(=O)N3CCS(=O)(=O)CC3)o2)CCCCC1
InChIInChI=1S/C23H29ClN2O4S/c1-23(11-3-2-4-12-23)22-25-21(17-5-7-18(24)8-6-17)19(30-22)9-10-20(27)26-13-15-31(28,29)16-14-26/h5-8H,2-4,9-16H2,1H3
InChIKeyFDZNXDWOEBVXGK-UHFFFAOYSA-N
XLogP4.41
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.02
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(4-chlorophenyl)-2-methyl-1,3-oxazol-5-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 21088725
3-[4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-1,3-oxazol-5-yl]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 21088437
3-[2-benzyl-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 21088417
3-[4-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]propanoic acid
CID 21088639
3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 71214389
1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 9036823
3-[4-(4-chlorophenyl)-2-(2-methylsulfonylimidazol-1-yl)-1,3-oxazol-5-yl]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 21088430
3-[4-(4-chlorophenyl)-2-morpholin-4-yl-1,3-oxazol-5-yl]propanamide
CID 21088642
ethyl 5-[2-chloro-4-(4-chlorophenyl)-1,3-oxazol-5-yl]pentanoate
CID 11099941
3-(4-chlorophenyl)-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536940
3-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1-piperidin-1-ylpropan-1-one
CID 53033057
2-chloro-1-[4-(4-chlorophenyl)-4-methylpiperidin-1-yl]ethanone
CID 166414867

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
The IUPAC name of 3-[4-(4-chlorophenyl)-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one (CID 21088713) is 3-[4-(4-chlorophenyl)-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one.
What is the SMILES notation for 3-[4-(4-chlorophenyl)-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
The canonical SMILES for 3-[4-(4-chlorophenyl)-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one is CC1(c2nc(-c3ccc(Cl)cc3)c(CCC(=O)N3CCS(=O)(=O)CC3)o2)CCCCC1.
What is the InChIKey of 3-[4-(4-chlorophenyl)-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
The InChIKey is FDZNXDWOEBVXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O4S/c1-23(11-3-2-4-12-23)22-25-21(17-5-7-18(24)8-6-17)19(30-22)9-10-20(27)26-13-15-31(28,29)16-14-26/h5-8H,2-4,9-16H2,1H3.
What are the key properties of 3-[4-(4-chlorophenyl)-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
3-[4-(4-chlorophenyl)-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one has a molecular weight of 465.02 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one is sourced from PubChem (CID 21088713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).