2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide

C16H13IN2O2S — CID 23914569

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide
SMILESCC(Sc1nc2ccccc2o1)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C16H13IN2O2S/c1-10(15(20)18-12-8-6-11(17)7-9-12)22-16-19-13-4-2-3-5-14(13)21-16/h2-10H,1H3,(H,18,20)
InChIKeyGIKMAVMCAAVRRB-UHFFFAOYSA-N
MW424.26 g/mol
LogP4.55
Rot. Bonds4

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide (PubChem CID 23914569) has the molecular formula C16H13IN2O2S and a molecular weight of 424.26 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide
PubChem CID23914569
Molecular FormulaC16H13IN2O2S
Molecular Weight424.26 g/mol
Exact Mass423.97
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide
SMILESCC(Sc1nc2ccccc2o1)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C16H13IN2O2S/c1-10(15(20)18-12-8-6-11(17)7-9-12)22-16-19-13-4-2-3-5-14(13)21-16/h2-10H,1H3,(H,18,20)
InChIKeyGIKMAVMCAAVRRB-UHFFFAOYSA-N
XLogP4.55
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.26
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-cyanophenyl)propanamide
CID 7464873
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,4-difluorophenyl)propanamide
CID 46619454
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-naphthalen-1-ylpropanamide
CID 7464840
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide
CID 9414816
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-sulfamoylphenyl)propanamide
CID 46620208
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-phenylphenyl)propanamide
CID 18075869
(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 7756270
(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-propylpropanamide
CID 26733168
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
CID 1132680
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 7756516
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-ethyl-6-methylphenyl)propanamide
CID 23886481
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(difluoromethoxy)phenyl]propanamide
CID 40810410

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide (CID 23914569) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide is CC(Sc1nc2ccccc2o1)C(=O)Nc1ccc(I)cc1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide?
The InChIKey is GIKMAVMCAAVRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13IN2O2S/c1-10(15(20)18-12-8-6-11(17)7-9-12)22-16-19-13-4-2-3-5-14(13)21-16/h2-10H,1H3,(H,18,20).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide has a molecular weight of 424.26 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide is sourced from PubChem (CID 23914569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).