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

C21H20N4O2S — CID 7420219

IUPAC(2S)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
SMILESC[C@H](Sc1nnc(Cc2ccccc2)o1)C(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C21H20N4O2S/c1-16(20(26)25(14-8-13-22)18-11-6-3-7-12-18)28-21-24-23-19(27-21)15-17-9-4-2-5-10-17/h2-7,9-12,16H,8,14-15H2,1H3/t16-/m0/s1
InChIKeyLMTQQSUSRGHJJT-INIZCTEOSA-N
MW392.48 g/mol
LogP4.09
Rot. Bonds8

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

(2S)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide (PubChem CID 7420219) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is (2S)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
PubChem CID7420219
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name(2S)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
SMILESC[C@H](Sc1nnc(Cc2ccccc2)o1)C(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C21H20N4O2S/c1-16(20(26)25(14-8-13-22)18-11-6-3-7-12-18)28-21-24-23-19(27-21)15-17-9-4-2-5-10-17/h2-7,9-12,16H,8,14-15H2,1H3/t16-/m0/s1
InChIKeyLMTQQSUSRGHJJT-INIZCTEOSA-N
XLogP4.09
TPSA83.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2S)-N-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 7826452
N-(2-cyanoethyl)-N-phenyl-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 42974238
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
CID 42982063
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-chlorophenyl)-N-(2-cyanoethyl)acetamide
CID 7420241
(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
(2R)-N-(2-cyanoethyl)-N-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 7762387
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
CID 7845435
(2S)-N-ethyl-N-phenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 2673980
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-phenylpropanamide
CID 7756907
2-bromo-N-(2-cyanoethyl)-N-phenylpropanamide
CID 107902898
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
CID 43030009

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide?
The IUPAC name of (2S)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide (CID 7420219) is (2S)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide?
The canonical SMILES for (2S)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide is C[C@H](Sc1nnc(Cc2ccccc2)o1)C(=O)N(CCC#N)c1ccccc1.
What is the InChIKey of (2S)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide?
The InChIKey is LMTQQSUSRGHJJT-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-16(20(26)25(14-8-13-22)18-11-6-3-7-12-18)28-21-24-23-19(27-21)15-17-9-4-2-5-10-17/h2-7,9-12,16H,8,14-15H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide?
(2S)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide has a molecular weight of 392.48 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide is sourced from PubChem (CID 7420219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).