(4S)-2-[(2S,3S)-3-methylpentan-2-yl]-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-4,5-dihydro-1,3-oxazole

C25H41NO — CID 161095950

IUPAC(4S)-2-[(2S,3S)-3-methylpentan-2-yl]-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-4,5-dihydro-1,3-oxazole
SMILESCC[C@H](C)[C@H](C)C1=N[C@@H](Cc2c(C(C)C)cc(C(C)C)cc2C(C)C)CO1
InChIInChI=1S/C25H41NO/c1-10-18(8)19(9)25-26-21(14-27-25)13-24-22(16(4)5)11-20(15(2)3)12-23(24)17(6)7/h11-12,15-19,21H,10,13-14H2,1-9H3/t18-,19-,21-/m0/s1
InChIKeyUHUIUKVCPVKQHW-ZJOUEHCJSA-N
MW371.61 g/mol
LogP7.08
Rot. Bonds8

About (4S)-2-[(2S,3S)-3-methylpentan-2-yl]-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-4,5-dihydro-1,3-oxazole

(4S)-2-[(2S,3S)-3-methylpentan-2-yl]-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-4,5-dihydro-1,3-oxazole (PubChem CID 161095950) has the molecular formula C25H41NO and a molecular weight of 371.61 g/mol. Its IUPAC name is (4S)-2-[(2S,3S)-3-methylpentan-2-yl]-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-[(2S,3S)-3-methylpentan-2-yl]-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-4,5-dihydro-1,3-oxazole
PubChem CID161095950
Molecular FormulaC25H41NO
Molecular Weight371.61 g/mol
Exact Mass371.32
IUPAC Name(4S)-2-[(2S,3S)-3-methylpentan-2-yl]-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-4,5-dihydro-1,3-oxazole
SMILESCC[C@H](C)[C@H](C)C1=N[C@@H](Cc2c(C(C)C)cc(C(C)C)cc2C(C)C)CO1
InChIInChI=1S/C25H41NO/c1-10-18(8)19(9)25-26-21(14-27-25)13-24-22(16(4)5)11-20(15(2)3)12-23(24)17(6)7/h11-12,15-19,21H,10,13-14H2,1-9H3/t18-,19-,21-/m0/s1
InChIKeyUHUIUKVCPVKQHW-ZJOUEHCJSA-N
XLogP7.08
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.61
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4S)-2-[(2S,3S)-3-methylpentan-2-yl]-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-4,5-dihydro-1,3-oxazole with MolForge

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Related Compounds

(4S)-4-benzyl-2-ethyl-4,5-dihydro-1,3-oxazole
CID 12694682
4-[3-(4-Fluorophenyl)pentyl]-2-methyl-4,5-dihydro-1,3-oxazole
CID 91327565
(4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-2-[(2S)-2-methylpentyl]-4,5-dihydro-1,3-oxazole
CID 130474213
4-[2-[4-[(Z,5Z)-5-ethylidenenon-6-enyl]phenyl]ethyl]-4-(2-fluoroethyl)-2-methyl-5H-1,3-oxazole
CID 143349374
(4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-2-[(2S)-2-methylbutyl]-4,5-dihydro-1,3-oxazole
CID 145374456
(4S)-4-[[2,6-bis(4-fluorophenyl)phenyl]methyl]-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole
CID 147067030
(4S)-4-[(2,6-difluorophenyl)methyl]-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole
CID 159704989
(4S)-2-[(2S)-3,3-dimethylbutan-2-yl]-4-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-oxazole
CID 160649228
(4S)-4-[(2-fluoro-5-phenylphenyl)methyl]-2-[(2S,3S)-3-methylpentan-2-yl]-4,5-dihydro-1,3-oxazole
CID 161409461
(4S)-4-propan-2-yl-2-[[2,4,6-trimethyl-3-[[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]methyl]phenyl]methyl]-4,5-dihydro-1,3-oxazole
CID 102276346
2-[[3-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-2,4,6-trimethylphenyl]methyl]-4,4-dimethyl-5H-1,3-oxazole
CID 102276347
5-benzyl-3,6-diethoxy-5-propan-2-yl-2H-pyrazine
CID 134870168

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(2S,3S)-3-methylpentan-2-yl]-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-2-[(2S,3S)-3-methylpentan-2-yl]-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-4,5-dihydro-1,3-oxazole (CID 161095950) is (4S)-2-[(2S,3S)-3-methylpentan-2-yl]-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-2-[(2S,3S)-3-methylpentan-2-yl]-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-2-[(2S,3S)-3-methylpentan-2-yl]-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-4,5-dihydro-1,3-oxazole is CC[C@H](C)[C@H](C)C1=N[C@@H](Cc2c(C(C)C)cc(C(C)C)cc2C(C)C)CO1.
What is the InChIKey of (4S)-2-[(2S,3S)-3-methylpentan-2-yl]-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is UHUIUKVCPVKQHW-ZJOUEHCJSA-N. The full InChI is InChI=1S/C25H41NO/c1-10-18(8)19(9)25-26-21(14-27-25)13-24-22(16(4)5)11-20(15(2)3)12-23(24)17(6)7/h11-12,15-19,21H,10,13-14H2,1-9H3/t18-,19-,21-/m0/s1.
What are the key properties of (4S)-2-[(2S,3S)-3-methylpentan-2-yl]-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-4,5-dihydro-1,3-oxazole?
(4S)-2-[(2S,3S)-3-methylpentan-2-yl]-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 371.61 g/mol, XLogP of 7.08, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[(2S,3S)-3-methylpentan-2-yl]-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 161095950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).