(Z)-N-(1,2-benzoxazol-3-ylmethyl)-3-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-N-formylprop-2-enamide

C18H21N3O7 — CID 144729040

IUPAC(Z)-N-(1,2-benzoxazol-3-ylmethyl)-3-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-N-formylprop-2-enamide
SMILESCN(/C=C\C(=O)N(C=O)Cc1noc2ccccc12)C1OC(CO)C(O)C1O
InChIInChI=1S/C18H21N3O7/c1-20(18-17(26)16(25)14(9-22)27-18)7-6-15(24)21(10-23)8-12-11-4-2-3-5-13(11)28-19-12/h2-7,10,14,16-18,22,25-26H,8-9H2,1H3/b7-6-
InChIKeyPGQBTXYXICNYIQ-SREVYHEPSA-N
MW391.38 g/mol
LogP-0.80
Rot. Bonds7

About (Z)-N-(1,2-benzoxazol-3-ylmethyl)-3-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-N-formylprop-2-enamide

(Z)-N-(1,2-benzoxazol-3-ylmethyl)-3-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-N-formylprop-2-enamide (PubChem CID 144729040) has the molecular formula C18H21N3O7 and a molecular weight of 391.38 g/mol. Its IUPAC name is (Z)-N-(1,2-benzoxazol-3-ylmethyl)-3-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-N-formylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(1,2-benzoxazol-3-ylmethyl)-3-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-N-formylprop-2-enamide
PubChem CID144729040
Molecular FormulaC18H21N3O7
Molecular Weight391.38 g/mol
Exact Mass391.14
IUPAC Name(Z)-N-(1,2-benzoxazol-3-ylmethyl)-3-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-N-formylprop-2-enamide
SMILESCN(/C=C\C(=O)N(C=O)Cc1noc2ccccc12)C1OC(CO)C(O)C1O
InChIInChI=1S/C18H21N3O7/c1-20(18-17(26)16(25)14(9-22)27-18)7-6-15(24)21(10-23)8-12-11-4-2-3-5-13(11)28-19-12/h2-7,10,14,16-18,22,25-26H,8-9H2,1H3/b7-6-
InChIKeyPGQBTXYXICNYIQ-SREVYHEPSA-N
XLogP-0.80
TPSA136.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(1,2-benzoxazol-3-ylmethyl)-3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyridine-2,6-dione
CID 155654314
2-(1,2-benzoxazol-3-yl)-N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]acetamide
CID 154569542
2-(1,2-benzoxazol-3-yl)-N-methyl-N-piperidin-4-ylacetamide;hydrochloride
CID 119444392
3-(1,2-benzoxazol-3-ylmethyl)-1-cyclohexyl-1-methylurea
CID 20901318
2-(1,2-benzoxazol-3-yl)-N-benzyl-N-methylacetamide
CID 22519666
2-(1,2-benzoxazol-3-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide
CID 113337577
N-(4-aminocyclohexyl)-2-(1,2-benzoxazol-3-yl)-N-methylacetamide
CID 79113125
3-(1,2-benzoxazol-3-ylmethyl)-1-benzyl-1-methylurea
CID 46274750
N-(1,2-benzoxazol-3-ylmethyl)-1-[(3-fluorophenyl)methyl]-N-methylpiperidin-4-amine
CID 171329070
2-(1,2-benzoxazol-3-yl)-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
CID 43572973
3-[[2-(1,2-benzoxazol-3-yl)acetyl]-methylamino]propanoic acid
CID 60988386
2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79410823

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,2-benzoxazol-3-ylmethyl)-3-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-N-formylprop-2-enamide?
The IUPAC name of (Z)-N-(1,2-benzoxazol-3-ylmethyl)-3-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-N-formylprop-2-enamide (CID 144729040) is (Z)-N-(1,2-benzoxazol-3-ylmethyl)-3-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-N-formylprop-2-enamide.
What is the SMILES notation for (Z)-N-(1,2-benzoxazol-3-ylmethyl)-3-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-N-formylprop-2-enamide?
The canonical SMILES for (Z)-N-(1,2-benzoxazol-3-ylmethyl)-3-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-N-formylprop-2-enamide is CN(/C=C\C(=O)N(C=O)Cc1noc2ccccc12)C1OC(CO)C(O)C1O.
What is the InChIKey of (Z)-N-(1,2-benzoxazol-3-ylmethyl)-3-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-N-formylprop-2-enamide?
The InChIKey is PGQBTXYXICNYIQ-SREVYHEPSA-N. The full InChI is InChI=1S/C18H21N3O7/c1-20(18-17(26)16(25)14(9-22)27-18)7-6-15(24)21(10-23)8-12-11-4-2-3-5-13(11)28-19-12/h2-7,10,14,16-18,22,25-26H,8-9H2,1H3/b7-6-.
What are the key properties of (Z)-N-(1,2-benzoxazol-3-ylmethyl)-3-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-N-formylprop-2-enamide?
(Z)-N-(1,2-benzoxazol-3-ylmethyl)-3-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-N-formylprop-2-enamide has a molecular weight of 391.38 g/mol, XLogP of -0.80, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1,2-benzoxazol-3-ylmethyl)-3-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-N-formylprop-2-enamide is sourced from PubChem (CID 144729040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).