N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-methylbutanamide

C26H34N4O5S — CID 100754342

IUPACN-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-methylbutanamide
SMILESCOc1cccc(N(CCCC(=O)N(C)Cc2nc(-c3ccc(C(C)(C)C)cc3)no2)S(C)(=O)=O)c1
InChIInChI=1S/C26H34N4O5S/c1-26(2,3)20-14-12-19(13-15-20)25-27-23(35-28-25)18-29(4)24(31)11-8-16-30(36(6,32)33)21-9-7-10-22(17-21)34-5/h7,9-10,12-15,17H,8,11,16,18H2,1-6H3
InChIKeyKUIDZVRRXDUSCQ-UHFFFAOYSA-N
MW514.65 g/mol
LogP4.25
Rot. Bonds10

About N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-methylbutanamide

N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-methylbutanamide (PubChem CID 100754342) has the molecular formula C26H34N4O5S and a molecular weight of 514.65 g/mol. Its IUPAC name is N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-methylbutanamide.

Molecular Properties

Compound NameN-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-methylbutanamide
PubChem CID100754342
Molecular FormulaC26H34N4O5S
Molecular Weight514.65 g/mol
Exact Mass514.22
IUPAC NameN-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-methylbutanamide
SMILESCOc1cccc(N(CCCC(=O)N(C)Cc2nc(-c3ccc(C(C)(C)C)cc3)no2)S(C)(=O)=O)c1
InChIInChI=1S/C26H34N4O5S/c1-26(2,3)20-14-12-19(13-15-20)25-27-23(35-28-25)18-29(4)24(31)11-8-16-30(36(6,32)33)21-9-7-10-22(17-21)34-5/h7,9-10,12-15,17H,8,11,16,18H2,1-6H3
InChIKeyKUIDZVRRXDUSCQ-UHFFFAOYSA-N
XLogP4.25
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.65
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-methylbutanamide
CID 100588980
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea
CID 100746776
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-4-phenoxybutanamide
CID 8875186
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 100594125
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]acetamide
CID 100757372
3-(2,6-dichlorophenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide
CID 100604609
(2R)-2-(4-tert-butylphenoxy)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide
CID 97267380
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-4-pyrazol-1-ylbutanamide
CID 135098669
3-(2,6-dichlorophenyl)-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide
CID 100604591
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanesulfonamide
CID 53278196
N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 133202545
N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-ethylphenyl)-N-methylacetamide
CID 100773763

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-methylbutanamide?
The IUPAC name of N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-methylbutanamide (CID 100754342) is N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-methylbutanamide.
What is the SMILES notation for N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-methylbutanamide?
The canonical SMILES for N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-methylbutanamide is COc1cccc(N(CCCC(=O)N(C)Cc2nc(-c3ccc(C(C)(C)C)cc3)no2)S(C)(=O)=O)c1.
What is the InChIKey of N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-methylbutanamide?
The InChIKey is KUIDZVRRXDUSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O5S/c1-26(2,3)20-14-12-19(13-15-20)25-27-23(35-28-25)18-29(4)24(31)11-8-16-30(36(6,32)33)21-9-7-10-22(17-21)34-5/h7,9-10,12-15,17H,8,11,16,18H2,1-6H3.
What are the key properties of N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-methylbutanamide?
N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-methylbutanamide has a molecular weight of 514.65 g/mol, XLogP of 4.25, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-methylbutanamide is sourced from PubChem (CID 100754342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).