5-[4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazole-2-carboxamide

C23H32FN7O6 — CID 138516577

IUPAC5-[4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazole-2-carboxamide
SMILESN/C(=C\N(N)C1CC(c2nnc(C(=O)NCCN3CCOCC3)o2)OC(CO)C1O)c1cccc(F)c1
InChIInChI=1S/C23H32FN7O6/c24-15-3-1-2-14(10-15)16(25)12-31(26)17-11-18(36-19(13-32)20(17)33)22-28-29-23(37-22)21(34)27-4-5-30-6-8-35-9-7-30/h1-3,10,12,17-20,32-33H,4-9,11,13,25-26H2,(H,27,34)/b16-12-
InChIKeyNHUBWKWRKARORR-VBKFSLOCSA-N
MW521.55 g/mol
LogP-1.04
Rot. Bonds9

About 5-[4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazole-2-carboxamide

5-[4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazole-2-carboxamide (PubChem CID 138516577) has the molecular formula C23H32FN7O6 and a molecular weight of 521.55 g/mol. Its IUPAC name is 5-[4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazole-2-carboxamide
PubChem CID138516577
Molecular FormulaC23H32FN7O6
Molecular Weight521.55 g/mol
Exact Mass521.24
IUPAC Name5-[4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazole-2-carboxamide
SMILESN/C(=C\N(N)C1CC(c2nnc(C(=O)NCCN3CCOCC3)o2)OC(CO)C1O)c1cccc(F)c1
InChIInChI=1S/C23H32FN7O6/c24-15-3-1-2-14(10-15)16(25)12-31(26)17-11-18(36-19(13-32)20(17)33)22-28-29-23(37-22)21(34)27-4-5-30-6-8-35-9-7-30/h1-3,10,12,17-20,32-33H,4-9,11,13,25-26H2,(H,27,34)/b16-12-
InChIKeyNHUBWKWRKARORR-VBKFSLOCSA-N
XLogP-1.04
TPSA185.46 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.55
LogP ≤ 5-1.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazole-2-carboxamide with MolForge

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Related Compounds

N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]oxolan-2-yl]methyl]-3-fluorobenzamide
CID 25390449
3-fluoro-N-[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]benzamide
CID 48581644
3-(3-fluorophenyl)-5-methyl-N-(2-morpholin-4-ylethyl)-1,2-oxazole-4-carboxamide
CID 50805738
2-amino-4-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 55138823
N-(2-morpholin-4-ylethylcarbamoyl)benzamide
CID 2987060
(2R)-2-(dimethylamino)-2-(3-fluorophenyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 97199090
3-bromo-N-(2-morpholin-4-ylethyl)benzamide
CID 669309
3-chloro-N-(2-morpholin-4-ylethyl)benzamide
CID 669179
3-fluoro-N-[2-[6-(2-morpholin-4-ylethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 43957676
(3-fluorophenyl)-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone
CID 113073665
3-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide
CID 54641571
5-(3-fluorophenyl)-3-methyl-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4-carboxamide
CID 46096716

Frequently Asked Questions

What is the IUPAC name of 5-[4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-[4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazole-2-carboxamide (CID 138516577) is 5-[4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-[4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-[4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazole-2-carboxamide is N/C(=C\N(N)C1CC(c2nnc(C(=O)NCCN3CCOCC3)o2)OC(CO)C1O)c1cccc(F)c1.
What is the InChIKey of 5-[4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is NHUBWKWRKARORR-VBKFSLOCSA-N. The full InChI is InChI=1S/C23H32FN7O6/c24-15-3-1-2-14(10-15)16(25)12-31(26)17-11-18(36-19(13-32)20(17)33)22-28-29-23(37-22)21(34)27-4-5-30-6-8-35-9-7-30/h1-3,10,12,17-20,32-33H,4-9,11,13,25-26H2,(H,27,34)/b16-12-.
What are the key properties of 5-[4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazole-2-carboxamide?
5-[4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 521.55 g/mol, XLogP of -1.04, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 138516577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).