(E)-3-(1,3-benzoxazol-2-yl)-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide

C17H18N4O3 — CID 96567111

IUPAC(E)-3-(1,3-benzoxazol-2-yl)-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide
SMILESCn1cc([C@@](C)(O)CNC(=O)/C=C/c2nc3ccccc3o2)cn1
InChIInChI=1S/C17H18N4O3/c1-17(23,12-9-19-21(2)10-12)11-18-15(22)7-8-16-20-13-5-3-4-6-14(13)24-16/h3-10,23H,11H2,1-2H3,(H,18,22)/b8-7+/t17-/m0/s1
InChIKeyNVAQAZWFMKNHOV-OZSKJFCKSA-N
MW326.36 g/mol
LogP1.60
Rot. Bonds5

About (E)-3-(1,3-benzoxazol-2-yl)-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide

(E)-3-(1,3-benzoxazol-2-yl)-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide (PubChem CID 96567111) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is (E)-3-(1,3-benzoxazol-2-yl)-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-2-yl)-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide
PubChem CID96567111
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name(E)-3-(1,3-benzoxazol-2-yl)-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide
SMILESCn1cc([C@@](C)(O)CNC(=O)/C=C/c2nc3ccccc3o2)cn1
InChIInChI=1S/C17H18N4O3/c1-17(23,12-9-19-21(2)10-12)11-18-15(22)7-8-16-20-13-5-3-4-6-14(13)24-16/h3-10,23H,11H2,1-2H3,(H,18,22)/b8-7+/t17-/m0/s1
InChIKeyNVAQAZWFMKNHOV-OZSKJFCKSA-N
XLogP1.60
TPSA93.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzoxazol-2-yl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide
CID 75408144
3-(1,3-benzoxazol-2-yl)-N-(2-hydroxy-2-methylbutyl)prop-2-enamide
CID 77056591
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(1-methylindol-3-yl)prop-2-enamide
CID 71863555
3-(2,4-dimethylphenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide
CID 111720102
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-thiophen-3-ylprop-2-enamide
CID 71867261
(E)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 96567120
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2,2-dimethylpropanamide
CID 111458807
3-(3-chloro-4-methylphenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide
CID 111720121
3-(2-chlorophenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]but-2-enamide
CID 111458486
(E)-3-(1,3-benzoxazol-2-yl)-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]prop-2-enamide
CID 95738709
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-phenylsulfanylacetamide
CID 111458525
N-(2-amino-2-oxoethyl)-3-(1,3-benzoxazol-2-yl)prop-2-enamide
CID 76873687

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide (CID 96567111) is (E)-3-(1,3-benzoxazol-2-yl)-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-2-yl)-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzoxazol-2-yl)-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide is Cn1cc([C@@](C)(O)CNC(=O)/C=C/c2nc3ccccc3o2)cn1.
What is the InChIKey of (E)-3-(1,3-benzoxazol-2-yl)-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide?
The InChIKey is NVAQAZWFMKNHOV-OZSKJFCKSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-17(23,12-9-19-21(2)10-12)11-18-15(22)7-8-16-20-13-5-3-4-6-14(13)24-16/h3-10,23H,11H2,1-2H3,(H,18,22)/b8-7+/t17-/m0/s1.
What are the key properties of (E)-3-(1,3-benzoxazol-2-yl)-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide?
(E)-3-(1,3-benzoxazol-2-yl)-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide has a molecular weight of 326.36 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzoxazol-2-yl)-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide is sourced from PubChem (CID 96567111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).