N-[(1S,2R)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]furan-2-carboxamide

C21H25N3O6 — CID 93071124

IUPACN-[(1S,2R)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]furan-2-carboxamide
SMILESCC[C@@H](C)[C@H](NC(=O)c1ccco1)c1nc(-c2cc(OC)c(OC)c(OC)c2)no1
InChIInChI=1S/C21H25N3O6/c1-6-12(2)17(22-20(25)14-8-7-9-29-14)21-23-19(24-30-21)13-10-15(26-3)18(28-5)16(11-13)27-4/h7-12,17H,6H2,1-5H3,(H,22,25)/t12-,17+/m1/s1
InChIKeyFFRJNJKVSCIQDM-PXAZEXFGSA-N
MW415.45 g/mol
LogP3.87
Rot. Bonds9

About N-[(1S,2R)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]furan-2-carboxamide

N-[(1S,2R)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]furan-2-carboxamide (PubChem CID 93071124) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is N-[(1S,2R)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]furan-2-carboxamide
PubChem CID93071124
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC NameN-[(1S,2R)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]furan-2-carboxamide
SMILESCC[C@@H](C)[C@H](NC(=O)c1ccco1)c1nc(-c2cc(OC)c(OC)c(OC)c2)no1
InChIInChI=1S/C21H25N3O6/c1-6-12(2)17(22-20(25)14-8-7-9-29-14)21-23-19(24-30-21)13-10-15(26-3)18(28-5)16(11-13)27-4/h7-12,17H,6H2,1-5H3,(H,22,25)/t12-,17+/m1/s1
InChIKeyFFRJNJKVSCIQDM-PXAZEXFGSA-N
XLogP3.87
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-methoxy-N-[(1R,2R)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]benzamide
CID 93117452
N-[(1R,2R)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]-3-phenylpropanamide
CID 93117460
2-chloro-N-[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]acetamide
CID 42797782
N-[(1R,2R)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]-4-(trifluoromethyl)benzamide
CID 93117468
N-[(1R,2S)-2-methyl-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butyl]furan-2-carboxamide
CID 98370359
N-[1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]furan-2-carboxamide
CID 91635492
1-(4-methylsulfanylphenyl)-3-[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]urea
CID 42797916
4-methyl-N-[(1S)-2-phenyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 98695111
N-[(1R)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]furan-2-carboxamide
CID 98234869
(2S)-1-[[(1S)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-phenylmethoxypropan-2-ol
CID 93184089
N-[(1S)-2-methyl-1-[3-[4-(4-methylphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]propyl]furan-2-carboxamide
CID 95083510
N-[1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-4-methylbenzamide
CID 83288304

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]furan-2-carboxamide?
The IUPAC name of N-[(1S,2R)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]furan-2-carboxamide (CID 93071124) is N-[(1S,2R)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]furan-2-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]furan-2-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]furan-2-carboxamide is CC[C@@H](C)[C@H](NC(=O)c1ccco1)c1nc(-c2cc(OC)c(OC)c(OC)c2)no1.
What is the InChIKey of N-[(1S,2R)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]furan-2-carboxamide?
The InChIKey is FFRJNJKVSCIQDM-PXAZEXFGSA-N. The full InChI is InChI=1S/C21H25N3O6/c1-6-12(2)17(22-20(25)14-8-7-9-29-14)21-23-19(24-30-21)13-10-15(26-3)18(28-5)16(11-13)27-4/h7-12,17H,6H2,1-5H3,(H,22,25)/t12-,17+/m1/s1.
What are the key properties of N-[(1S,2R)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]furan-2-carboxamide?
N-[(1S,2R)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]furan-2-carboxamide has a molecular weight of 415.45 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butyl]furan-2-carboxamide is sourced from PubChem (CID 93071124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).