(2R)-N-(5-chloro-2-methyl-1,3-benzoxazol-6-yl)-1-prop-2-enoylazetidine-2-carboxamide

C15H14ClN3O3 — CID 172889438

IUPAC(2R)-N-(5-chloro-2-methyl-1,3-benzoxazol-6-yl)-1-prop-2-enoylazetidine-2-carboxamide
SMILESC=CC(=O)N1CC[C@@H]1C(=O)Nc1cc2oc(C)nc2cc1Cl
InChIInChI=1S/C15H14ClN3O3/c1-3-14(20)19-5-4-12(19)15(21)18-10-7-13-11(6-9(10)16)17-8(2)22-13/h3,6-7,12H,1,4-5H2,2H3,(H,18,21)/t12-/m1/s1
InChIKeyVZTOFJSCIRTROL-GFCCVEGCSA-N
MW319.75 g/mol
LogP2.52
Rot. Bonds3

About (2R)-N-(5-chloro-2-methyl-1,3-benzoxazol-6-yl)-1-prop-2-enoylazetidine-2-carboxamide

(2R)-N-(5-chloro-2-methyl-1,3-benzoxazol-6-yl)-1-prop-2-enoylazetidine-2-carboxamide (PubChem CID 172889438) has the molecular formula C15H14ClN3O3 and a molecular weight of 319.75 g/mol. Its IUPAC name is (2R)-N-(5-chloro-2-methyl-1,3-benzoxazol-6-yl)-1-prop-2-enoylazetidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(5-chloro-2-methyl-1,3-benzoxazol-6-yl)-1-prop-2-enoylazetidine-2-carboxamide
PubChem CID172889438
Molecular FormulaC15H14ClN3O3
Molecular Weight319.75 g/mol
Exact Mass319.07
IUPAC Name(2R)-N-(5-chloro-2-methyl-1,3-benzoxazol-6-yl)-1-prop-2-enoylazetidine-2-carboxamide
SMILESC=CC(=O)N1CC[C@@H]1C(=O)Nc1cc2oc(C)nc2cc1Cl
InChIInChI=1S/C15H14ClN3O3/c1-3-14(20)19-5-4-12(19)15(21)18-10-7-13-11(6-9(10)16)17-8(2)22-13/h3,6-7,12H,1,4-5H2,2H3,(H,18,21)/t12-/m1/s1
InChIKeyVZTOFJSCIRTROL-GFCCVEGCSA-N
XLogP2.52
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 52.52
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
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 166410997
(2S)-1-(2,5-dichlorobenzoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)pyrrolidine-2-carboxamide
CID 51938397
N-(5-chloro-2-methyl-1,3-benzoxazol-6-yl)-2-methylpyrrolidine-2-carboxamide
CID 172895694
(2S)-N-(3-benzyl-1,2-oxazol-5-yl)-1-prop-2-enoylazetidine-2-carboxamide
CID 172889369
N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 166411006
N-[4-methyl-2-(1H-1,2,4-triazol-5-yl)phenyl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 166421110
(2S)-N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 24883288
N-(5-chloro-2-methyl-1,3-benzoxazol-6-yl)-2-(4-methylphenyl)sulfonylbutanamide
CID 20618154
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylazetidine-2-carboxamide
CID 67334118
N-[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 77269586
N-(2,4-dichlorophenyl)-2-methyl-1,3-benzoxazole-5-carboxamide
CID 110388057

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(5-chloro-2-methyl-1,3-benzoxazol-6-yl)-1-prop-2-enoylazetidine-2-carboxamide?
The IUPAC name of (2R)-N-(5-chloro-2-methyl-1,3-benzoxazol-6-yl)-1-prop-2-enoylazetidine-2-carboxamide (CID 172889438) is (2R)-N-(5-chloro-2-methyl-1,3-benzoxazol-6-yl)-1-prop-2-enoylazetidine-2-carboxamide.
What is the SMILES notation for (2R)-N-(5-chloro-2-methyl-1,3-benzoxazol-6-yl)-1-prop-2-enoylazetidine-2-carboxamide?
The canonical SMILES for (2R)-N-(5-chloro-2-methyl-1,3-benzoxazol-6-yl)-1-prop-2-enoylazetidine-2-carboxamide is C=CC(=O)N1CC[C@@H]1C(=O)Nc1cc2oc(C)nc2cc1Cl.
What is the InChIKey of (2R)-N-(5-chloro-2-methyl-1,3-benzoxazol-6-yl)-1-prop-2-enoylazetidine-2-carboxamide?
The InChIKey is VZTOFJSCIRTROL-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H14ClN3O3/c1-3-14(20)19-5-4-12(19)15(21)18-10-7-13-11(6-9(10)16)17-8(2)22-13/h3,6-7,12H,1,4-5H2,2H3,(H,18,21)/t12-/m1/s1.
What are the key properties of (2R)-N-(5-chloro-2-methyl-1,3-benzoxazol-6-yl)-1-prop-2-enoylazetidine-2-carboxamide?
(2R)-N-(5-chloro-2-methyl-1,3-benzoxazol-6-yl)-1-prop-2-enoylazetidine-2-carboxamide has a molecular weight of 319.75 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(5-chloro-2-methyl-1,3-benzoxazol-6-yl)-1-prop-2-enoylazetidine-2-carboxamide is sourced from PubChem (CID 172889438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).