(2S)-2-(iodoiodanuidylamino)-N-[4-(1,3-oxazol-5-yl)phenyl]-3-phenylpropanamide

C18H16I2N3O2- — CID 153179179

IUPAC(2S)-2-(iodoiodanuidylamino)-N-[4-(1,3-oxazol-5-yl)phenyl]-3-phenylpropanamide
SMILESO=C(Nc1ccc(-c2cnco2)cc1)[C@H](Cc1ccccc1)N[I-]I
InChIInChI=1S/C18H16I2N3O2/c19-20-23-16(10-13-4-2-1-3-5-13)18(24)22-15-8-6-14(7-9-15)17-11-21-12-25-17/h1-9,11-12,16,23H,10H2,(H,22,24)/q-1/t16-/m0/s1
InChIKeyFWPZBBCCFMFWCJ-INIZCTEOSA-N
MW560.15 g/mol
LogP0.83
Rot. Bonds7

About (2S)-2-(iodoiodanuidylamino)-N-[4-(1,3-oxazol-5-yl)phenyl]-3-phenylpropanamide

(2S)-2-(iodoiodanuidylamino)-N-[4-(1,3-oxazol-5-yl)phenyl]-3-phenylpropanamide (PubChem CID 153179179) has the molecular formula C18H16I2N3O2- and a molecular weight of 560.15 g/mol. Its IUPAC name is (2S)-2-(iodoiodanuidylamino)-N-[4-(1,3-oxazol-5-yl)phenyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-(iodoiodanuidylamino)-N-[4-(1,3-oxazol-5-yl)phenyl]-3-phenylpropanamide
PubChem CID153179179
Molecular FormulaC18H16I2N3O2-
Molecular Weight560.15 g/mol
Exact Mass559.93
IUPAC Name(2S)-2-(iodoiodanuidylamino)-N-[4-(1,3-oxazol-5-yl)phenyl]-3-phenylpropanamide
SMILESO=C(Nc1ccc(-c2cnco2)cc1)[C@H](Cc1ccccc1)N[I-]I
InChIInChI=1S/C18H16I2N3O2/c19-20-23-16(10-13-4-2-1-3-5-13)18(24)22-15-8-6-14(7-9-15)17-11-21-12-25-17/h1-9,11-12,16,23H,10H2,(H,22,24)/q-1/t16-/m0/s1
InChIKeyFWPZBBCCFMFWCJ-INIZCTEOSA-N
XLogP0.83
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.15
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[4-(1,3-oxazol-5-yl)phenyl]-3-phenyl-2-(propan-2-ylamino)propanamide
CID 126517027
2-(methylamino)-N-[3-(1,3-oxazol-5-yl)phenyl]-3-phenylpropanamide
CID 123157870
3-(ethylamino)-2-methyl-N-[4-(1,3-oxazol-5-yl)phenyl]propanamide
CID 62853092
(2R)-N-[4-(1,3-oxazol-5-yl)phenyl]-2-phenoxypropanamide
CID 99633929
2-[benzyl(methyl)amino]-N-[4-(1,3-oxazol-5-yl)phenyl]acetamide
CID 86873274
2-(2-methylphenyl)-N-[4-(1,3-oxazol-5-yl)phenyl]acetamide
CID 87008248
4-[4-(1,3-oxazol-5-yl)anilino]-4-oxobutanoic acid
CID 54866818
(2S)-2-amino-N-[4-(1,3-oxazol-5-yl)phenyl]hexanamide
CID 103831428
3-hydroxy-N-[4-(1,3-oxazol-5-yl)phenyl]-3-phenylbutanamide
CID 90178107
2-amino-3-methyl-N-[4-(1,3-oxazol-5-yl)phenyl]pentanamide;hydrochloride
CID 119724910
2-(1,3-oxazole-5-carbonylamino)-3-phenylpropanoic acid
CID 132649521
2,2-dimethyl-N-[4-(1,3-oxazol-5-yl)phenyl]propanamide
CID 2806322

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(iodoiodanuidylamino)-N-[4-(1,3-oxazol-5-yl)phenyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-(iodoiodanuidylamino)-N-[4-(1,3-oxazol-5-yl)phenyl]-3-phenylpropanamide (CID 153179179) is (2S)-2-(iodoiodanuidylamino)-N-[4-(1,3-oxazol-5-yl)phenyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-(iodoiodanuidylamino)-N-[4-(1,3-oxazol-5-yl)phenyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-(iodoiodanuidylamino)-N-[4-(1,3-oxazol-5-yl)phenyl]-3-phenylpropanamide is O=C(Nc1ccc(-c2cnco2)cc1)[C@H](Cc1ccccc1)N[I-]I.
What is the InChIKey of (2S)-2-(iodoiodanuidylamino)-N-[4-(1,3-oxazol-5-yl)phenyl]-3-phenylpropanamide?
The InChIKey is FWPZBBCCFMFWCJ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16I2N3O2/c19-20-23-16(10-13-4-2-1-3-5-13)18(24)22-15-8-6-14(7-9-15)17-11-21-12-25-17/h1-9,11-12,16,23H,10H2,(H,22,24)/q-1/t16-/m0/s1.
What are the key properties of (2S)-2-(iodoiodanuidylamino)-N-[4-(1,3-oxazol-5-yl)phenyl]-3-phenylpropanamide?
(2S)-2-(iodoiodanuidylamino)-N-[4-(1,3-oxazol-5-yl)phenyl]-3-phenylpropanamide has a molecular weight of 560.15 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(iodoiodanuidylamino)-N-[4-(1,3-oxazol-5-yl)phenyl]-3-phenylpropanamide is sourced from PubChem (CID 153179179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).