(2S)-3-[4-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-(iodoamino)propanamide

C19H17ClIN3O3 — CID 153178437

IUPAC(2S)-3-[4-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-(iodoamino)propanamide
SMILESNC(=O)[C@H](Cc1ccc(OCc2cc(-c3cccc(Cl)c3)no2)cc1)NI
InChIInChI=1S/C19H17ClIN3O3/c20-14-3-1-2-13(9-14)17-10-16(27-24-17)11-26-15-6-4-12(5-7-15)8-18(23-21)19(22)25/h1-7,9-10,18,23H,8,11H2,(H2,22,25)/t18-/m0/s1
InChIKeyWFRDLFLGNIOBGC-SFHVURJKSA-N
MW497.72 g/mol
LogP3.91
Rot. Bonds8

About (2S)-3-[4-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-(iodoamino)propanamide

(2S)-3-[4-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-(iodoamino)propanamide (PubChem CID 153178437) has the molecular formula C19H17ClIN3O3 and a molecular weight of 497.72 g/mol. Its IUPAC name is (2S)-3-[4-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-(iodoamino)propanamide.

Molecular Properties

Compound Name(2S)-3-[4-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-(iodoamino)propanamide
PubChem CID153178437
Molecular FormulaC19H17ClIN3O3
Molecular Weight497.72 g/mol
Exact Mass497.00
IUPAC Name(2S)-3-[4-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-(iodoamino)propanamide
SMILESNC(=O)[C@H](Cc1ccc(OCc2cc(-c3cccc(Cl)c3)no2)cc1)NI
InChIInChI=1S/C19H17ClIN3O3/c20-14-3-1-2-13(9-14)17-10-16(27-24-17)11-26-15-6-4-12(5-7-15)8-18(23-21)19(22)25/h1-7,9-10,18,23H,8,11H2,(H2,22,25)/t18-/m0/s1
InChIKeyWFRDLFLGNIOBGC-SFHVURJKSA-N
XLogP3.91
TPSA90.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.72
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[4-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]propanamide
CID 143030396
6-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methoxy]chromen-2-one
CID 118709877
5-(phenoxymethyl)-3-phenyl-1,2-oxazole
CID 1480808
3-(4-chlorophenyl)-5-[(4-methylphenoxy)methyl]-1,2-oxazole
CID 118321395
N-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methyl]pyridine-2-carboxamide
CID 46949493
[3-[4-[(3,4-difluorophenyl)methoxy]phenyl]-1,2-oxazol-5-yl]methyl carbamate
CID 46892622
4-amino-3-[[3-carboxy-2-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]propanoyl]amino]-4-oxobutanoic acid
CID 71075486
(2R)-2-amino-3-(4-chlorophenyl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide;hydrochloride
CID 154895539
5-chloro-2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methoxy]benzamide
CID 46696629
1-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 46949495
3-[[4-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid
CID 69197842
[3,5-bis[(3-phenyl-1,2-oxazol-5-yl)methoxy]phenyl]methanol
CID 2748900

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-(iodoamino)propanamide?
The IUPAC name of (2S)-3-[4-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-(iodoamino)propanamide (CID 153178437) is (2S)-3-[4-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-(iodoamino)propanamide.
What is the SMILES notation for (2S)-3-[4-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-(iodoamino)propanamide?
The canonical SMILES for (2S)-3-[4-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-(iodoamino)propanamide is NC(=O)[C@H](Cc1ccc(OCc2cc(-c3cccc(Cl)c3)no2)cc1)NI.
What is the InChIKey of (2S)-3-[4-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-(iodoamino)propanamide?
The InChIKey is WFRDLFLGNIOBGC-SFHVURJKSA-N. The full InChI is InChI=1S/C19H17ClIN3O3/c20-14-3-1-2-13(9-14)17-10-16(27-24-17)11-26-15-6-4-12(5-7-15)8-18(23-21)19(22)25/h1-7,9-10,18,23H,8,11H2,(H2,22,25)/t18-/m0/s1.
What are the key properties of (2S)-3-[4-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-(iodoamino)propanamide?
(2S)-3-[4-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-(iodoamino)propanamide has a molecular weight of 497.72 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-2-(iodoamino)propanamide is sourced from PubChem (CID 153178437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).