[N'-[[4-[N'-[4-fluoro-3-(iodomethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]urea

C19H25FIN9O3 — CID 89342701

IUPAC[N'-[[4-[N'-[4-fluoro-3-(iodomethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]urea
SMILESNC(=O)N/C(=N/Cc1nonc1/C(N)=N/c1ccc(F)c(CI)c1)NCCN1CCOCC1
InChIInChI=1S/C19H25FIN9O3/c20-14-2-1-13(9-12(14)10-21)26-17(22)16-15(28-33-29-16)11-25-19(27-18(23)31)24-3-4-30-5-7-32-8-6-30/h1-2,9H,3-8,10-11H2,(H2,22,26)(H4,23,24,25,27,31)
InChIKeyCNSOUFBKDNCLCE-UHFFFAOYSA-N
MW573.37 g/mol
LogP0.63
Rot. Bonds8

About [N'-[[4-[N'-[4-fluoro-3-(iodomethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]urea

[N'-[[4-[N'-[4-fluoro-3-(iodomethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]urea (PubChem CID 89342701) has the molecular formula C19H25FIN9O3 and a molecular weight of 573.37 g/mol. Its IUPAC name is [N'-[[4-[N'-[4-fluoro-3-(iodomethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]urea.

Molecular Properties

Compound Name[N'-[[4-[N'-[4-fluoro-3-(iodomethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]urea
PubChem CID89342701
Molecular FormulaC19H25FIN9O3
Molecular Weight573.37 g/mol
Exact Mass573.11
IUPAC Name[N'-[[4-[N'-[4-fluoro-3-(iodomethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]urea
SMILESNC(=O)N/C(=N/Cc1nonc1/C(N)=N/c1ccc(F)c(CI)c1)NCCN1CCOCC1
InChIInChI=1S/C19H25FIN9O3/c20-14-2-1-13(9-12(14)10-21)26-17(22)16-15(28-33-29-16)11-25-19(27-18(23)31)24-3-4-30-5-7-32-8-6-30/h1-2,9H,3-8,10-11H2,(H2,22,26)(H4,23,24,25,27,31)
InChIKeyCNSOUFBKDNCLCE-UHFFFAOYSA-N
XLogP0.63
TPSA169.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.37
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-(3-chloro-4-fluorophenyl)-4-[(3-morpholin-4-ylpropylsulfonylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 89342805
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide
CID 70642648
5-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-1,2-oxazole-3-carboxamide
CID 3241430
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111187317
4-[[4-[[4-(1-aminoethylideneamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155555518
5-amino-2-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 43510748
5-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)thiadiazole-4-carboxamide
CID 71688703
1-[2-(2,5-difluorophenyl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 111600901
1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111077848
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-(2-morpholin-4-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111777527
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111833212
[[N-(3-chloro-4-fluorophenyl)-C-[4-[[5-(morpholin-4-ylmethyl)tetrazol-1-yl]methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate
CID 87869227

Frequently Asked Questions

What is the IUPAC name of [N'-[[4-[N'-[4-fluoro-3-(iodomethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]urea?
The IUPAC name of [N'-[[4-[N'-[4-fluoro-3-(iodomethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]urea (CID 89342701) is [N'-[[4-[N'-[4-fluoro-3-(iodomethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]urea.
What is the SMILES notation for [N'-[[4-[N'-[4-fluoro-3-(iodomethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]urea?
The canonical SMILES for [N'-[[4-[N'-[4-fluoro-3-(iodomethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]urea is NC(=O)N/C(=N/Cc1nonc1/C(N)=N/c1ccc(F)c(CI)c1)NCCN1CCOCC1.
What is the InChIKey of [N'-[[4-[N'-[4-fluoro-3-(iodomethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]urea?
The InChIKey is CNSOUFBKDNCLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FIN9O3/c20-14-2-1-13(9-12(14)10-21)26-17(22)16-15(28-33-29-16)11-25-19(27-18(23)31)24-3-4-30-5-7-32-8-6-30/h1-2,9H,3-8,10-11H2,(H2,22,26)(H4,23,24,25,27,31).
What are the key properties of [N'-[[4-[N'-[4-fluoro-3-(iodomethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]urea?
[N'-[[4-[N'-[4-fluoro-3-(iodomethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]urea has a molecular weight of 573.37 g/mol, XLogP of 0.63, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-[[4-[N'-[4-fluoro-3-(iodomethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]urea is sourced from PubChem (CID 89342701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).