(2S)-2-methyl-4-[2-[[5-[(2S)-2-phenylpropyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,4-benzoxazin-3-one

C22H23N3O3S — CID 97090909

IUPAC(2S)-2-methyl-4-[2-[[5-[(2S)-2-phenylpropyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,4-benzoxazin-3-one
SMILESC[C@@H]1Oc2ccccc2N(CCSc2nnc(C[C@H](C)c3ccccc3)o2)C1=O
InChIInChI=1S/C22H23N3O3S/c1-15(17-8-4-3-5-9-17)14-20-23-24-22(28-20)29-13-12-25-18-10-6-7-11-19(18)27-16(2)21(25)26/h3-11,15-16H,12-14H2,1-2H3/t15-,16-/m0/s1
InChIKeyXGEWGPQSFWPUSQ-HOTGVXAUSA-N
MW409.51 g/mol
LogP4.32
Rot. Bonds7

About (2S)-2-methyl-4-[2-[[5-[(2S)-2-phenylpropyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,4-benzoxazin-3-one

(2S)-2-methyl-4-[2-[[5-[(2S)-2-phenylpropyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,4-benzoxazin-3-one (PubChem CID 97090909) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is (2S)-2-methyl-4-[2-[[5-[(2S)-2-phenylpropyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-2-methyl-4-[2-[[5-[(2S)-2-phenylpropyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,4-benzoxazin-3-one
PubChem CID97090909
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name(2S)-2-methyl-4-[2-[[5-[(2S)-2-phenylpropyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,4-benzoxazin-3-one
SMILESC[C@@H]1Oc2ccccc2N(CCSc2nnc(C[C@H](C)c3ccccc3)o2)C1=O
InChIInChI=1S/C22H23N3O3S/c1-15(17-8-4-3-5-9-17)14-20-23-24-22(28-20)29-13-12-25-18-10-6-7-11-19(18)27-16(2)21(25)26/h3-11,15-16H,12-14H2,1-2H3/t15-,16-/m0/s1
InChIKeyXGEWGPQSFWPUSQ-HOTGVXAUSA-N
XLogP4.32
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-2-methyl-4-[2-[[5-[(2S)-2-phenylpropyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

2-methyl-4-[2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,4-benzoxazin-3-one
CID 71907302
2-(2-phenylethylsulfanyl)-5-(2-phenylpropyl)-1,3,4-oxadiazole
CID 78766246
2-[(2R)-2-phenylpropyl]-5-(2-thiomorpholin-4-ylethylsulfanyl)-1,3,4-oxadiazole
CID 97222518
4-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanenitrile
CID 78766226
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 112786756
2-(3-phenoxypropylsulfanyl)-5-(2-phenylpropyl)-1,3,4-oxadiazole
CID 75855804
2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole
CID 112786762
2-methyl-4-[2-(propan-2-ylamino)ethyl]-1,4-benzoxazin-3-one
CID 61387986
2-methyl-5-[[5-(2-phenylpropyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 78766183
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(2-phenylpropyl)-1,3,4-oxadiazole
CID 112786647
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methyl-1-phenylpropyl)propanamide
CID 16572757
2-methyl-4-[3-(propan-2-ylamino)propyl]-1,4-benzoxazin-3-one
CID 61387973

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-[2-[[5-[(2S)-2-phenylpropyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-2-methyl-4-[2-[[5-[(2S)-2-phenylpropyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,4-benzoxazin-3-one (CID 97090909) is (2S)-2-methyl-4-[2-[[5-[(2S)-2-phenylpropyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-2-methyl-4-[2-[[5-[(2S)-2-phenylpropyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-2-methyl-4-[2-[[5-[(2S)-2-phenylpropyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,4-benzoxazin-3-one is C[C@@H]1Oc2ccccc2N(CCSc2nnc(C[C@H](C)c3ccccc3)o2)C1=O.
What is the InChIKey of (2S)-2-methyl-4-[2-[[5-[(2S)-2-phenylpropyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,4-benzoxazin-3-one?
The InChIKey is XGEWGPQSFWPUSQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-15(17-8-4-3-5-9-17)14-20-23-24-22(28-20)29-13-12-25-18-10-6-7-11-19(18)27-16(2)21(25)26/h3-11,15-16H,12-14H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of (2S)-2-methyl-4-[2-[[5-[(2S)-2-phenylpropyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,4-benzoxazin-3-one?
(2S)-2-methyl-4-[2-[[5-[(2S)-2-phenylpropyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,4-benzoxazin-3-one has a molecular weight of 409.51 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-[2-[[5-[(2S)-2-phenylpropyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 97090909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).