N-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanamide

C21H26N4O5S — CID 97318606

IUPACN-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanamide
SMILESC[C@@H](NC(=O)CCc1ncc(-c2ccc(S(C)(=O)=O)cc2)o1)c1nc(C(C)(C)C)no1
InChIInChI=1S/C21H26N4O5S/c1-13(19-24-20(25-30-19)21(2,3)4)23-17(26)10-11-18-22-12-16(29-18)14-6-8-15(9-7-14)31(5,27)28/h6-9,12-13H,10-11H2,1-5H3,(H,23,26)/t13-/m1/s1
InChIKeyBMZLAJFATVBECG-CYBMUJFWSA-N
MW446.53 g/mol
LogP3.24
Rot. Bonds7

About N-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanamide

N-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanamide (PubChem CID 97318606) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanamide
PubChem CID97318606
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC NameN-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanamide
SMILESC[C@@H](NC(=O)CCc1ncc(-c2ccc(S(C)(=O)=O)cc2)o1)c1nc(C(C)(C)C)no1
InChIInChI=1S/C21H26N4O5S/c1-13(19-24-20(25-30-19)21(2,3)4)23-17(26)10-11-18-22-12-16(29-18)14-6-8-15(9-7-14)31(5,27)28/h6-9,12-13H,10-11H2,1-5H3,(H,23,26)/t13-/m1/s1
InChIKeyBMZLAJFATVBECG-CYBMUJFWSA-N
XLogP3.24
TPSA128.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
CID 51100367
N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 41475071
(3R)-3-[3-[5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoylamino]-N-propan-2-ylbutanamide
CID 97318101
N-(1-phenylethyl)-3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanamide
CID 108784776
N-[2-methyl-3-(2-oxopyrrolidin-1-yl)propyl]-3-[5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanamide
CID 75419398
N-[(1S)-1-(furan-2-yl)ethyl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
CID 51908866
N-(1-hydroxypropan-2-yl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
CID 78856641
N-[(1S)-1-(2-hydroxyphenyl)ethyl]-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 51934580
3-[5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl]-N-(1-pyridin-2-ylethyl)propanamide
CID 24645551
(2R)-4-methyl-2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoylamino]pentanoic acid
CID 119364024
N-[1-(2-chlorophenyl)ethyl]-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 51310753
3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-N-(3-methylsulfonylphenyl)propanamide
CID 34237447

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanamide?
The IUPAC name of N-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanamide (CID 97318606) is N-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanamide.
What is the SMILES notation for N-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanamide?
The canonical SMILES for N-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanamide is C[C@@H](NC(=O)CCc1ncc(-c2ccc(S(C)(=O)=O)cc2)o1)c1nc(C(C)(C)C)no1.
What is the InChIKey of N-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanamide?
The InChIKey is BMZLAJFATVBECG-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-13(19-24-20(25-30-19)21(2,3)4)23-17(26)10-11-18-22-12-16(29-18)14-6-8-15(9-7-14)31(5,27)28/h6-9,12-13H,10-11H2,1-5H3,(H,23,26)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanamide?
N-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanamide has a molecular weight of 446.53 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanamide is sourced from PubChem (CID 97318606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).