(2S)-N-(3-benzyl-1,2-oxazol-5-yl)-1-prop-2-enoylazetidine-2-carboxamide

C17H17N3O3 — CID 172889369

IUPAC(2S)-N-(3-benzyl-1,2-oxazol-5-yl)-1-prop-2-enoylazetidine-2-carboxamide
SMILESC=CC(=O)N1CC[C@H]1C(=O)Nc1cc(Cc2ccccc2)no1
InChIInChI=1S/C17H17N3O3/c1-2-16(21)20-9-8-14(20)17(22)18-15-11-13(19-23-15)10-12-6-4-3-5-7-12/h2-7,11,14H,1,8-10H2,(H,18,22)/t14-/m0/s1
InChIKeyPWJPQIOECHZVQG-AWEZNQCLSA-N
MW311.34 g/mol
LogP1.99
Rot. Bonds5

About (2S)-N-(3-benzyl-1,2-oxazol-5-yl)-1-prop-2-enoylazetidine-2-carboxamide

(2S)-N-(3-benzyl-1,2-oxazol-5-yl)-1-prop-2-enoylazetidine-2-carboxamide (PubChem CID 172889369) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is (2S)-N-(3-benzyl-1,2-oxazol-5-yl)-1-prop-2-enoylazetidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-benzyl-1,2-oxazol-5-yl)-1-prop-2-enoylazetidine-2-carboxamide
PubChem CID172889369
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name(2S)-N-(3-benzyl-1,2-oxazol-5-yl)-1-prop-2-enoylazetidine-2-carboxamide
SMILESC=CC(=O)N1CC[C@H]1C(=O)Nc1cc(Cc2ccccc2)no1
InChIInChI=1S/C17H17N3O3/c1-2-16(21)20-9-8-14(20)17(22)18-15-11-13(19-23-15)10-12-6-4-3-5-7-12/h2-7,11,14H,1,8-10H2,(H,18,22)/t14-/m0/s1
InChIKeyPWJPQIOECHZVQG-AWEZNQCLSA-N
XLogP1.99
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(3-methyl-1,2-benzoxazol-5-yl)-1-prop-2-enoylazetidine-2-carboxamide
CID 172889376
(2R)-N-(5-chloro-2-methyl-1,3-benzoxazol-6-yl)-1-prop-2-enoylazetidine-2-carboxamide
CID 172889438
N-(3-benzyl-1,2-oxazol-5-yl)-10-oxo-1,3,11-triazatricyclo[7.5.0.02,7]tetradeca-2(7),3,5,8-tetraene-4-carboxamide
CID 53242183
N-[1-(5-benzyl-1,2,4-oxadiazol-3-yl)ethyl]-1-prop-2-enoylazetidine-3-carboxamide
CID 154877094
N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylazetidine-2-carboxamide
CID 122536931
N-[(3-benzyl-1,2-oxazol-5-yl)methyl]cyclohexanecarboxamide
CID 23063364
(2S,3S)-3-(2-amino-2-oxoethyl)-1-[(2S)-3-phenyl-2-[[(2S)-1-prop-2-enoylpyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 178167481
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 166410997
N-[(1R)-1-(2-fluorophenyl)ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 172889076
N-[4-[benzylcarbamoyl(methyl)amino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 121408943
1-[(3S)-3-benzylmorpholin-4-yl]prop-2-en-1-one
CID 14320533
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-1-(5-phenylpentanoyl)pyrrolidine-2-carboxamide
CID 110304954

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-benzyl-1,2-oxazol-5-yl)-1-prop-2-enoylazetidine-2-carboxamide?
The IUPAC name of (2S)-N-(3-benzyl-1,2-oxazol-5-yl)-1-prop-2-enoylazetidine-2-carboxamide (CID 172889369) is (2S)-N-(3-benzyl-1,2-oxazol-5-yl)-1-prop-2-enoylazetidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(3-benzyl-1,2-oxazol-5-yl)-1-prop-2-enoylazetidine-2-carboxamide?
The canonical SMILES for (2S)-N-(3-benzyl-1,2-oxazol-5-yl)-1-prop-2-enoylazetidine-2-carboxamide is C=CC(=O)N1CC[C@H]1C(=O)Nc1cc(Cc2ccccc2)no1.
What is the InChIKey of (2S)-N-(3-benzyl-1,2-oxazol-5-yl)-1-prop-2-enoylazetidine-2-carboxamide?
The InChIKey is PWJPQIOECHZVQG-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-2-16(21)20-9-8-14(20)17(22)18-15-11-13(19-23-15)10-12-6-4-3-5-7-12/h2-7,11,14H,1,8-10H2,(H,18,22)/t14-/m0/s1.
What are the key properties of (2S)-N-(3-benzyl-1,2-oxazol-5-yl)-1-prop-2-enoylazetidine-2-carboxamide?
(2S)-N-(3-benzyl-1,2-oxazol-5-yl)-1-prop-2-enoylazetidine-2-carboxamide has a molecular weight of 311.34 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-benzyl-1,2-oxazol-5-yl)-1-prop-2-enoylazetidine-2-carboxamide is sourced from PubChem (CID 172889369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).