(2S)-N-(3-methyl-1,2-benzoxazol-5-yl)-1-prop-2-enoylazetidine-2-carboxamide

C15H15N3O3 — CID 172889376

IUPAC(2S)-N-(3-methyl-1,2-benzoxazol-5-yl)-1-prop-2-enoylazetidine-2-carboxamide
SMILESC=CC(=O)N1CC[C@H]1C(=O)Nc1ccc2onc(C)c2c1
InChIInChI=1S/C15H15N3O3/c1-3-14(19)18-7-6-12(18)15(20)16-10-4-5-13-11(8-10)9(2)17-21-13/h3-5,8,12H,1,6-7H2,2H3,(H,16,20)/t12-/m0/s1
InChIKeyVMYPYHQWYLNBFC-LBPRGKRZSA-N
MW285.30 g/mol
LogP1.86
Rot. Bonds3

About (2S)-N-(3-methyl-1,2-benzoxazol-5-yl)-1-prop-2-enoylazetidine-2-carboxamide

(2S)-N-(3-methyl-1,2-benzoxazol-5-yl)-1-prop-2-enoylazetidine-2-carboxamide (PubChem CID 172889376) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is (2S)-N-(3-methyl-1,2-benzoxazol-5-yl)-1-prop-2-enoylazetidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-methyl-1,2-benzoxazol-5-yl)-1-prop-2-enoylazetidine-2-carboxamide
PubChem CID172889376
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name(2S)-N-(3-methyl-1,2-benzoxazol-5-yl)-1-prop-2-enoylazetidine-2-carboxamide
SMILESC=CC(=O)N1CC[C@H]1C(=O)Nc1ccc2onc(C)c2c1
InChIInChI=1S/C15H15N3O3/c1-3-14(19)18-7-6-12(18)15(20)16-10-4-5-13-11(8-10)9(2)17-21-13/h3-5,8,12H,1,6-7H2,2H3,(H,16,20)/t12-/m0/s1
InChIKeyVMYPYHQWYLNBFC-LBPRGKRZSA-N
XLogP1.86
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.86
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

N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 166410997
N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 166411006
(2S)-N-(3-benzyl-1,2-oxazol-5-yl)-1-prop-2-enoylazetidine-2-carboxamide
CID 172889369
(2R)-N-(5-chloro-2-methyl-1,3-benzoxazol-6-yl)-1-prop-2-enoylazetidine-2-carboxamide
CID 172889438
N-[3-[5-[(E)-1-chloropent-1-enyl]-6-methyl-3-pyridinyl]phenyl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 139541501
(2S,4S)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-phenoxy-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 172887192
(2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 44542371
N-[4-fluoro-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 122517719
2-[(5-bromo-1,2-benzoxazol-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 67221481
N-[4-methyl-2-(1H-1,2,4-triazol-5-yl)phenyl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 166421110
(2S,4S)-N-(3-methylbenzimidazol-5-yl)-4-phenyl-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 172887245
(2S)-N-(4-bromo-3-methylphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 16566400

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-methyl-1,2-benzoxazol-5-yl)-1-prop-2-enoylazetidine-2-carboxamide?
The IUPAC name of (2S)-N-(3-methyl-1,2-benzoxazol-5-yl)-1-prop-2-enoylazetidine-2-carboxamide (CID 172889376) is (2S)-N-(3-methyl-1,2-benzoxazol-5-yl)-1-prop-2-enoylazetidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(3-methyl-1,2-benzoxazol-5-yl)-1-prop-2-enoylazetidine-2-carboxamide?
The canonical SMILES for (2S)-N-(3-methyl-1,2-benzoxazol-5-yl)-1-prop-2-enoylazetidine-2-carboxamide is C=CC(=O)N1CC[C@H]1C(=O)Nc1ccc2onc(C)c2c1.
What is the InChIKey of (2S)-N-(3-methyl-1,2-benzoxazol-5-yl)-1-prop-2-enoylazetidine-2-carboxamide?
The InChIKey is VMYPYHQWYLNBFC-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-3-14(19)18-7-6-12(18)15(20)16-10-4-5-13-11(8-10)9(2)17-21-13/h3-5,8,12H,1,6-7H2,2H3,(H,16,20)/t12-/m0/s1.
What are the key properties of (2S)-N-(3-methyl-1,2-benzoxazol-5-yl)-1-prop-2-enoylazetidine-2-carboxamide?
(2S)-N-(3-methyl-1,2-benzoxazol-5-yl)-1-prop-2-enoylazetidine-2-carboxamide has a molecular weight of 285.30 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-methyl-1,2-benzoxazol-5-yl)-1-prop-2-enoylazetidine-2-carboxamide is sourced from PubChem (CID 172889376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).