3,4-dimethyl-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]benzamide

C20H21N3O4S — CID 9185494

IUPAC3,4-dimethyl-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]benzamide
SMILESCc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nnc(S(C)(=O)=O)o2)cc1C
InChIInChI=1S/C20H21N3O4S/c1-13-9-10-16(11-14(13)2)18(24)21-17(12-15-7-5-4-6-8-15)19-22-23-20(27-19)28(3,25)26/h4-11,17H,12H2,1-3H3,(H,21,24)/t17-/m0/s1
InChIKeyCZEWJPIGKLTDQU-KRWDZBQOSA-N
MW399.47 g/mol
LogP2.80
Rot. Bonds6

About 3,4-dimethyl-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]benzamide

3,4-dimethyl-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]benzamide (PubChem CID 9185494) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 3,4-dimethyl-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]benzamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]benzamide
PubChem CID9185494
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name3,4-dimethyl-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]benzamide
SMILESCc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nnc(S(C)(=O)=O)o2)cc1C
InChIInChI=1S/C20H21N3O4S/c1-13-9-10-16(11-14(13)2)18(24)21-17(12-15-7-5-4-6-8-15)19-22-23-20(27-19)28(3,25)26/h4-11,17H,12H2,1-3H3,(H,21,24)/t17-/m0/s1
InChIKeyCZEWJPIGKLTDQU-KRWDZBQOSA-N
XLogP2.80
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]benzamide
CID 9185498
N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]pyridine-2-carboxamide
CID 9185553
N-[(1S)-1-(5-ethylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-3-methoxybenzamide
CID 9185776
N-[(1S)-2-phenyl-1-(5-propan-2-ylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]pyridine-4-carboxamide
CID 9186004
N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]-1,3-benzodioxole-5-carboxamide
CID 110322203
2-chloro-N-[(1S)-1-(5-ethylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]acetamide
CID 9185725
2-methyl-N-[(1S)-2-phenyl-1-(5-propan-2-ylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]propanamide
CID 9185904
4-fluoro-N-[(1S)-3-methyl-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)butyl]benzamide
CID 9187332
3-methyl-N-[(1S)-2-phenyl-1-(5-propan-2-ylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]butanamide
CID 9185918
3,4-dimethyl-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 903724
4-methoxy-N-[(1S)-3-methyl-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)butyl]benzamide
CID 9187293
2,6-dimethoxy-N-[1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]benzamide
CID 110322176

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]benzamide?
The IUPAC name of 3,4-dimethyl-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]benzamide (CID 9185494) is 3,4-dimethyl-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]benzamide.
What is the SMILES notation for 3,4-dimethyl-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]benzamide?
The canonical SMILES for 3,4-dimethyl-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]benzamide is Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nnc(S(C)(=O)=O)o2)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]benzamide?
The InChIKey is CZEWJPIGKLTDQU-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-13-9-10-16(11-14(13)2)18(24)21-17(12-15-7-5-4-6-8-15)19-22-23-20(27-19)28(3,25)26/h4-11,17H,12H2,1-3H3,(H,21,24)/t17-/m0/s1.
What are the key properties of 3,4-dimethyl-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]benzamide?
3,4-dimethyl-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]benzamide has a molecular weight of 399.47 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]benzamide is sourced from PubChem (CID 9185494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).