4-(1-adamantyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one

C27H35NO4S — CID 147792572

IUPAC4-(1-adamantyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
SMILESCc1ccc(-c2nc(CS(=O)(=O)CC(=O)CC(C)C34CC5CC(CC(C5)C3)C4)c(C)o2)cc1
InChIInChI=1S/C27H35NO4S/c1-17-4-6-23(7-5-17)26-28-25(19(3)32-26)16-33(30,31)15-24(29)8-18(2)27-12-20-9-21(13-27)11-22(10-20)14-27/h4-7,18,20-22H,8-16H2,1-3H3
InChIKeyHJXVKLMBLRNXAB-UHFFFAOYSA-N
MW469.65 g/mol
LogP5.68
Rot. Bonds8

About 4-(1-adamantyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one

4-(1-adamantyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one (PubChem CID 147792572) has the molecular formula C27H35NO4S and a molecular weight of 469.65 g/mol. Its IUPAC name is 4-(1-adamantyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one.

Molecular Properties

Compound Name4-(1-adamantyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
PubChem CID147792572
Molecular FormulaC27H35NO4S
Molecular Weight469.65 g/mol
Exact Mass469.23
IUPAC Name4-(1-adamantyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
SMILESCc1ccc(-c2nc(CS(=O)(=O)CC(=O)CC(C)C34CC5CC(CC(C5)C3)C4)c(C)o2)cc1
InChIInChI=1S/C27H35NO4S/c1-17-4-6-23(7-5-17)26-28-25(19(3)32-26)16-33(30,31)15-24(29)8-18(2)27-12-20-9-21(13-27)11-22(10-20)14-27/h4-7,18,20-22H,8-16H2,1-3H3
InChIKeyHJXVKLMBLRNXAB-UHFFFAOYSA-N
XLogP5.68
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.65
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(1-adamantyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one with MolForge

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Related Compounds

1-cyclopentyl-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]propan-2-one
CID 149211334
6-[bis(2-methylpropyl)amino]-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]hexan-2-one
CID 159314908
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-1-pyrrolidin-1-ylethanone
CID 6619442
N-(3-methylbutyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]acetamide
CID 20860648
5-(4-ethylpiperazin-1-yl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
CID 158904059
5-(4-chlorophenyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
CID 147847944
1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-3-(4-methylcyclohexyl)propan-2-one
CID 158200964
5,5-dimethoxy-1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
CID 158354315
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]acetamide
CID 92662738
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-propan-2-yloxypropyl)acetamide
CID 20860662
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-(2-pyridin-4-ylethyl)acetamide
CID 121359791
ethyl 4-[3-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-2-oxopropyl]piperidine-1-carboxylate
CID 158782326

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one?
The IUPAC name of 4-(1-adamantyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one (CID 147792572) is 4-(1-adamantyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one.
What is the SMILES notation for 4-(1-adamantyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one?
The canonical SMILES for 4-(1-adamantyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one is Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)CC(C)C34CC5CC(CC(C5)C3)C4)c(C)o2)cc1.
What is the InChIKey of 4-(1-adamantyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one?
The InChIKey is HJXVKLMBLRNXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO4S/c1-17-4-6-23(7-5-17)26-28-25(19(3)32-26)16-33(30,31)15-24(29)8-18(2)27-12-20-9-21(13-27)11-22(10-20)14-27/h4-7,18,20-22H,8-16H2,1-3H3.
What are the key properties of 4-(1-adamantyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one?
4-(1-adamantyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one has a molecular weight of 469.65 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one is sourced from PubChem (CID 147792572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).