(2S)-N-(2-methylpropyl)-2-[(S)-(2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]propanamide

C17H22N2O3S — CID 95351359

IUPAC(2S)-N-(2-methylpropyl)-2-[(S)-(2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]propanamide
SMILESCC(C)CNC(=O)[C@H](C)[S@@](=O)Cc1coc(-c2ccccc2)n1
InChIInChI=1S/C17H22N2O3S/c1-12(2)9-18-16(20)13(3)23(21)11-15-10-22-17(19-15)14-7-5-4-6-8-14/h4-8,10,12-13H,9,11H2,1-3H3,(H,18,20)/t13-,23-/m0/s1
InChIKeyOSZPCYAXFAFMSR-NPMABZOXSA-N
MW334.44 g/mol
LogP2.75
Rot. Bonds7

About (2S)-N-(2-methylpropyl)-2-[(S)-(2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]propanamide

(2S)-N-(2-methylpropyl)-2-[(S)-(2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]propanamide (PubChem CID 95351359) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is (2S)-N-(2-methylpropyl)-2-[(S)-(2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-methylpropyl)-2-[(S)-(2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]propanamide
PubChem CID95351359
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name(2S)-N-(2-methylpropyl)-2-[(S)-(2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]propanamide
SMILESCC(C)CNC(=O)[C@H](C)[S@@](=O)Cc1coc(-c2ccccc2)n1
InChIInChI=1S/C17H22N2O3S/c1-12(2)9-18-16(20)13(3)23(21)11-15-10-22-17(19-15)14-7-5-4-6-8-14/h4-8,10,12-13H,9,11H2,1-3H3,(H,18,20)/t13-,23-/m0/s1
InChIKeyOSZPCYAXFAFMSR-NPMABZOXSA-N
XLogP2.75
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(S)-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfinyl]-N-propylpropanamide
CID 95323940
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]propanamide
CID 60606136
2-methyl-N-[2-[[2-(2-phenyl-1,3-oxazol-4-yl)acetyl]amino]ethyl]propanamide
CID 39436445
3-methyl-1-(2-phenyl-1,3-oxazol-4-yl)butan-2-one
CID 164836493
N-(5-methylhexan-2-yl)-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
CID 42886686
3-methyl-2-[(2-phenyl-1,3-oxazol-4-yl)methylamino]butanoic acid
CID 43468509
(2R)-2-[[2-(2-phenyl-1,3-oxazol-4-yl)acetyl]amino]propanamide
CID 94483610
N-[1-(2-methylphenyl)ethyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
CID 51262103
(2S)-2-methyl-3-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid
CID 97087268
(2S)-2-(benzimidazol-1-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]propanamide
CID 129397081
1-(3-hydroxybutyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]urea
CID 111507627
2-phenyl-4-propyl-1,3-oxazole
CID 23537835

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methylpropyl)-2-[(S)-(2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]propanamide?
The IUPAC name of (2S)-N-(2-methylpropyl)-2-[(S)-(2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]propanamide (CID 95351359) is (2S)-N-(2-methylpropyl)-2-[(S)-(2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]propanamide.
What is the SMILES notation for (2S)-N-(2-methylpropyl)-2-[(S)-(2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]propanamide?
The canonical SMILES for (2S)-N-(2-methylpropyl)-2-[(S)-(2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]propanamide is CC(C)CNC(=O)[C@H](C)[S@@](=O)Cc1coc(-c2ccccc2)n1.
What is the InChIKey of (2S)-N-(2-methylpropyl)-2-[(S)-(2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]propanamide?
The InChIKey is OSZPCYAXFAFMSR-NPMABZOXSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-12(2)9-18-16(20)13(3)23(21)11-15-10-22-17(19-15)14-7-5-4-6-8-14/h4-8,10,12-13H,9,11H2,1-3H3,(H,18,20)/t13-,23-/m0/s1.
What are the key properties of (2S)-N-(2-methylpropyl)-2-[(S)-(2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]propanamide?
(2S)-N-(2-methylpropyl)-2-[(S)-(2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]propanamide has a molecular weight of 334.44 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-methylpropyl)-2-[(S)-(2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]propanamide is sourced from PubChem (CID 95351359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).