(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide

C21H22FN3O3S — CID 7800856

IUPAC(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESCOc1ccc(Cc2nnc(S[C@H](C)C(=O)N[C@@H](C)c3ccc(F)cc3)o2)cc1
InChIInChI=1S/C21H22FN3O3S/c1-13(16-6-8-17(22)9-7-16)23-20(26)14(2)29-21-25-24-19(28-21)12-15-4-10-18(27-3)11-5-15/h4-11,13-14H,12H2,1-3H3,(H,23,26)/t13-,14+/m0/s1
InChIKeyGSPURZXFPGIVEE-UONOGXRCSA-N
MW415.49 g/mol
LogP4.17
Rot. Bonds8

About (2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide

(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (PubChem CID 7800856) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
PubChem CID7800856
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Name(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESCOc1ccc(Cc2nnc(S[C@H](C)C(=O)N[C@@H](C)c3ccc(F)cc3)o2)cc1
InChIInChI=1S/C21H22FN3O3S/c1-13(16-6-8-17(22)9-7-16)23-20(26)14(2)29-21-25-24-19(28-21)12-15-4-10-18(27-3)11-5-15/h4-11,13-14H,12H2,1-3H3,(H,23,26)/t13-,14+/m0/s1
InChIKeyGSPURZXFPGIVEE-UONOGXRCSA-N
XLogP4.17
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484324
(2R)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide
CID 8854541
(2R)-N-(3-fluorophenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8854214
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-ynylpropanamide
CID 134037702
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 51236207
N-[1-(4-fluorophenyl)ethyl]-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 112787259
(2S)-N-(2-methoxy-5-methylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8854255
(2S)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 7300658
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 25444213
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 42395294
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7374190
(2R)-1-(1H-indol-3-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7800747

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (CID 7800856) is (2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is COc1ccc(Cc2nnc(S[C@H](C)C(=O)N[C@@H](C)c3ccc(F)cc3)o2)cc1.
What is the InChIKey of (2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is GSPURZXFPGIVEE-UONOGXRCSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-13(16-6-8-17(22)9-7-16)23-20(26)14(2)29-21-25-24-19(28-21)12-15-4-10-18(27-3)11-5-15/h4-11,13-14H,12H2,1-3H3,(H,23,26)/t13-,14+/m0/s1.
What are the key properties of (2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 415.49 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 7800856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).