N-[(S)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylbut-2-enamide

C16H19N3O3 — CID 95380039

IUPACN-[(S)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylbut-2-enamide
SMILESCOc1ccccc1[C@H](NC(=O)C=C(C)C)c1noc(C)n1
InChIInChI=1S/C16H19N3O3/c1-10(2)9-14(20)18-15(16-17-11(3)22-19-16)12-7-5-6-8-13(12)21-4/h5-9,15H,1-4H3,(H,18,20)/t15-/m0/s1
InChIKeyZVUUONRUNOOZQM-HNNXBMFYSA-N
MW301.35 g/mol
LogP2.56
Rot. Bonds5

About N-[(S)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylbut-2-enamide

N-[(S)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylbut-2-enamide (PubChem CID 95380039) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is N-[(S)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[(S)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylbut-2-enamide
PubChem CID95380039
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC NameN-[(S)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylbut-2-enamide
SMILESCOc1ccccc1[C@H](NC(=O)C=C(C)C)c1noc(C)n1
InChIInChI=1S/C16H19N3O3/c1-10(2)9-14(20)18-15(16-17-11(3)22-19-16)12-7-5-6-8-13(12)21-4/h5-9,15H,1-4H3,(H,18,20)/t15-/m0/s1
InChIKeyZVUUONRUNOOZQM-HNNXBMFYSA-N
XLogP2.56
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(R)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-methylbutanamide
CID 95380023
1-[(R)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1H-pyrazol-4-yl)urea
CID 95769889
N-[(S)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]thiophene-3-carboxamide
CID 95380003
N-[(S)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,5-thiadiazole-3-carboxamide
CID 124560939
3-fluoro-N-[(S)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
CID 95380015
N-[(S)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide
CID 99807901
3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-N-[(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]prop-2-enamide
CID 103599710
N-[(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrazolidine-3-carboxamide
CID 134068676
3-cyano-N-[(R)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
CID 95379991
N-[(R)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-indole-7-carboxamide
CID 96563433
3-(2-aminophenyl)-N-[(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]propanamide;hydrochloride
CID 120610826
(2S)-N-[(S)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]morpholine-2-carboxamide
CID 124687547

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylbut-2-enamide?
The IUPAC name of N-[(S)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylbut-2-enamide (CID 95380039) is N-[(S)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[(S)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylbut-2-enamide?
The canonical SMILES for N-[(S)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylbut-2-enamide is COc1ccccc1[C@H](NC(=O)C=C(C)C)c1noc(C)n1.
What is the InChIKey of N-[(S)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylbut-2-enamide?
The InChIKey is ZVUUONRUNOOZQM-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-10(2)9-14(20)18-15(16-17-11(3)22-19-16)12-7-5-6-8-13(12)21-4/h5-9,15H,1-4H3,(H,18,20)/t15-/m0/s1.
What are the key properties of N-[(S)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylbut-2-enamide?
N-[(S)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylbut-2-enamide has a molecular weight of 301.35 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylbut-2-enamide is sourced from PubChem (CID 95380039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).