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

C17H19ClN2O4S — CID 21088725

IUPAC3-[4-(4-chlorophenyl)-2-methyl-1,3-oxazol-5-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
SMILESCc1nc(-c2ccc(Cl)cc2)c(CCC(=O)N2CCS(=O)(=O)CC2)o1
InChIInChI=1S/C17H19ClN2O4S/c1-12-19-17(13-2-4-14(18)5-3-13)15(24-12)6-7-16(21)20-8-10-25(22,23)11-9-20/h2-5H,6-11H2,1H3
InChIKeyRMLYZNHHNXYJKD-UHFFFAOYSA-N
MW382.87 g/mol
LogP2.49
Rot. Bonds4

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

3-[4-(4-chlorophenyl)-2-methyl-1,3-oxazol-5-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one (PubChem CID 21088725) has the molecular formula C17H19ClN2O4S and a molecular weight of 382.87 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)-2-methyl-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-methyl-1,3-oxazol-5-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
PubChem CID21088725
Molecular FormulaC17H19ClN2O4S
Molecular Weight382.87 g/mol
Exact Mass382.08
IUPAC Name3-[4-(4-chlorophenyl)-2-methyl-1,3-oxazol-5-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
SMILESCc1nc(-c2ccc(Cl)cc2)c(CCC(=O)N2CCS(=O)(=O)CC2)o1
InChIInChI=1S/C17H19ClN2O4S/c1-12-19-17(13-2-4-14(18)5-3-13)15(24-12)6-7-16(21)20-8-10-25(22,23)11-9-20/h2-5H,6-11H2,1H3
InChIKeyRMLYZNHHNXYJKD-UHFFFAOYSA-N
XLogP2.49
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
ethyl 5-[2-chloro-4-(4-chlorophenyl)-1,3-oxazol-5-yl]pentanoate
CID 11099941
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-(4,5-dimethylimidazol-1-yl)-1,3-oxazol-5-yl]propanamide
CID 21088632
3-[4-(4-chlorophenyl)-2-morpholin-4-yl-1,3-oxazol-5-yl]propanamide
CID 21088642
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 110396174
3-(4-chlorophenyl)-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536940
2-(4-chlorophenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 56580806

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)-2-methyl-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-methyl-1,3-oxazol-5-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one (CID 21088725) is 3-[4-(4-chlorophenyl)-2-methyl-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-methyl-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-methyl-1,3-oxazol-5-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one is Cc1nc(-c2ccc(Cl)cc2)c(CCC(=O)N2CCS(=O)(=O)CC2)o1.
What is the InChIKey of 3-[4-(4-chlorophenyl)-2-methyl-1,3-oxazol-5-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
The InChIKey is RMLYZNHHNXYJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O4S/c1-12-19-17(13-2-4-14(18)5-3-13)15(24-12)6-7-16(21)20-8-10-25(22,23)11-9-20/h2-5H,6-11H2,1H3.
What are the key properties of 3-[4-(4-chlorophenyl)-2-methyl-1,3-oxazol-5-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
3-[4-(4-chlorophenyl)-2-methyl-1,3-oxazol-5-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one has a molecular weight of 382.87 g/mol, XLogP of 2.49, 4 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-methyl-1,3-oxazol-5-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one is sourced from PubChem (CID 21088725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).