4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-[(2S)-2-phenylbutyl]benzamide

C21H23N3O2S — CID 30777843

IUPAC4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-[(2S)-2-phenylbutyl]benzamide
SMILESCC[C@H](CNC(=O)c1ccc(SCc2nc(C)no2)cc1)c1ccccc1
InChIInChI=1S/C21H23N3O2S/c1-3-16(17-7-5-4-6-8-17)13-22-21(25)18-9-11-19(12-10-18)27-14-20-23-15(2)24-26-20/h4-12,16H,3,13-14H2,1-2H3,(H,22,25)/t16-/m1/s1
InChIKeyMZEBGCPQJFQLDA-MRXNPFEDSA-N
MW381.50 g/mol
LogP4.59
Rot. Bonds8

About 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-[(2S)-2-phenylbutyl]benzamide

4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-[(2S)-2-phenylbutyl]benzamide (PubChem CID 30777843) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-[(2S)-2-phenylbutyl]benzamide.

Molecular Properties

Compound Name4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-[(2S)-2-phenylbutyl]benzamide
PubChem CID30777843
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-[(2S)-2-phenylbutyl]benzamide
SMILESCC[C@H](CNC(=O)c1ccc(SCc2nc(C)no2)cc1)c1ccccc1
InChIInChI=1S/C21H23N3O2S/c1-3-16(17-7-5-4-6-8-17)13-22-21(25)18-9-11-19(12-10-18)27-14-20-23-15(2)24-26-20/h4-12,16H,3,13-14H2,1-2H3,(H,22,25)/t16-/m1/s1
InChIKeyMZEBGCPQJFQLDA-MRXNPFEDSA-N
XLogP4.59
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-[(2R)-2-phenylbutyl]benzamide
CID 30777841
N-[2-(methylamino)propyl]-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide;hydrochloride
CID 120830474
4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 30776681
4-methyl-N-(2-phenylbutyl)benzamide
CID 52988708
methyl 3-[[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]amino]propanoate
CID 30898964
4-ethoxy-N-(2-phenylbutyl)benzamide
CID 17462842
4-ethylsulfanyl-N-(4-hydroxy-2-phenylbutyl)benzamide
CID 110000117
4-(aminomethyl)-N-(2-phenylbutyl)benzamide;hydrochloride
CID 119271718
N-(2-aminoethyl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(2-phenylethyl)benzamide;hydrochloride
CID 120886495
4-(acetamidomethyl)-N-[(2S)-2-phenylbutyl]benzamide
CID 35625599
1-oxido-N-(2-phenylbutyl)pyridin-1-ium-4-carboxamide
CID 47110917
4-(methylsulfonylmethyl)-N-(2-phenylbutyl)benzamide
CID 51190386

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-[(2S)-2-phenylbutyl]benzamide?
The IUPAC name of 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-[(2S)-2-phenylbutyl]benzamide (CID 30777843) is 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-[(2S)-2-phenylbutyl]benzamide.
What is the SMILES notation for 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-[(2S)-2-phenylbutyl]benzamide?
The canonical SMILES for 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-[(2S)-2-phenylbutyl]benzamide is CC[C@H](CNC(=O)c1ccc(SCc2nc(C)no2)cc1)c1ccccc1.
What is the InChIKey of 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-[(2S)-2-phenylbutyl]benzamide?
The InChIKey is MZEBGCPQJFQLDA-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-3-16(17-7-5-4-6-8-17)13-22-21(25)18-9-11-19(12-10-18)27-14-20-23-15(2)24-26-20/h4-12,16H,3,13-14H2,1-2H3,(H,22,25)/t16-/m1/s1.
What are the key properties of 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-[(2S)-2-phenylbutyl]benzamide?
4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-[(2S)-2-phenylbutyl]benzamide has a molecular weight of 381.50 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-[(2S)-2-phenylbutyl]benzamide is sourced from PubChem (CID 30777843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).