(2S)-N-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylpropanamide

C21H20N4O2S — CID 7826452

IUPAC(2S)-N-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylpropanamide
SMILESCc1cccc(-c2nnc(S[C@@H](C)C(=O)N(CCC#N)c3ccccc3)o2)c1
InChIInChI=1S/C21H20N4O2S/c1-15-8-6-9-17(14-15)19-23-24-21(27-19)28-16(2)20(26)25(13-7-12-22)18-10-4-3-5-11-18/h3-6,8-11,14,16H,7,13H2,1-2H3/t16-/m0/s1
InChIKeyIACOKRPWZFMCJX-INIZCTEOSA-N
MW392.48 g/mol
LogP4.47
Rot. Bonds7

About (2S)-N-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylpropanamide

(2S)-N-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylpropanamide (PubChem CID 7826452) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is (2S)-N-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylpropanamide
PubChem CID7826452
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name(2S)-N-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylpropanamide
SMILESCc1cccc(-c2nnc(S[C@@H](C)C(=O)N(CCC#N)c3ccccc3)o2)c1
InChIInChI=1S/C21H20N4O2S/c1-15-8-6-9-17(14-15)19-23-24-21(27-19)28-16(2)20(26)25(13-7-12-22)18-10-4-3-5-11-18/h3-6,8-11,14,16H,7,13H2,1-2H3/t16-/m0/s1
InChIKeyIACOKRPWZFMCJX-INIZCTEOSA-N
XLogP4.47
TPSA83.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-N-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylpropanamide with MolForge

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Related Compounds

N-(2-cyanoethyl)-N-phenyl-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 42974238
(2S)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
CID 7420219
(2S)-N-ethyl-N-phenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 2673980
N-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 112782143
(2S)-N-(1-cyanocyclohexyl)-N-methyl-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8889574
(2S)-N,N,3-trimethyl-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanamide
CID 94799815
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
CID 7661151
(2R)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 8889608
(2R)-N-carbamoyl-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7417426
(2R)-N-(2-cyanoethyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 7877968
(2S)-N-(2-cyanoethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 7866721
(2S)-N-(2-cyanoethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-N-phenylpropanamide
CID 7786223

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylpropanamide?
The IUPAC name of (2S)-N-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylpropanamide (CID 7826452) is (2S)-N-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylpropanamide.
What is the SMILES notation for (2S)-N-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylpropanamide?
The canonical SMILES for (2S)-N-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylpropanamide is Cc1cccc(-c2nnc(S[C@@H](C)C(=O)N(CCC#N)c3ccccc3)o2)c1.
What is the InChIKey of (2S)-N-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylpropanamide?
The InChIKey is IACOKRPWZFMCJX-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-15-8-6-9-17(14-15)19-23-24-21(27-19)28-16(2)20(26)25(13-7-12-22)18-10-4-3-5-11-18/h3-6,8-11,14,16H,7,13H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-N-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylpropanamide?
(2S)-N-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylpropanamide has a molecular weight of 392.48 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 7826452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).