3-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-phenyl-3-sulfanylidenepropanamide

C15H17N3O2S — CID 106372336

IUPAC3-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-phenyl-3-sulfanylidenepropanamide
SMILESCc1nc(CNC(=O)C(C(N)=S)c2ccccc2)oc1C
InChIInChI=1S/C15H17N3O2S/c1-9-10(2)20-12(18-9)8-17-15(19)13(14(16)21)11-6-4-3-5-7-11/h3-7,13H,8H2,1-2H3,(H2,16,21)(H,17,19)
InChIKeyPDURKKVWGMYWRC-UHFFFAOYSA-N
MW303.39 g/mol
LogP1.98
Rot. Bonds5

About 3-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-phenyl-3-sulfanylidenepropanamide

3-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-phenyl-3-sulfanylidenepropanamide (PubChem CID 106372336) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 3-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-phenyl-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-phenyl-3-sulfanylidenepropanamide
PubChem CID106372336
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name3-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-phenyl-3-sulfanylidenepropanamide
SMILESCc1nc(CNC(=O)C(C(N)=S)c2ccccc2)oc1C
InChIInChI=1S/C15H17N3O2S/c1-9-10(2)20-12(18-9)8-17-15(19)13(14(16)21)11-6-4-3-5-7-11/h3-7,13H,8H2,1-2H3,(H2,16,21)(H,17,19)
InChIKeyPDURKKVWGMYWRC-UHFFFAOYSA-N
XLogP1.98
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-phenylpropanamide
CID 103795817
2-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-phenylbutanamide
CID 106371744
2-(3-aminophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]propanamide
CID 106368778
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea
CID 75517881
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-phenylacetic acid
CID 62109509
2-[2-(aminomethyl)phenyl]-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]acetamide
CID 106371582
3-carbamothioyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzamide
CID 106372305
3-amino-N-(1,2,4-oxadiazol-3-ylmethyl)-2-phenyl-3-sulfanylidenepropanamide
CID 106399276
3-amino-N-(2,2-dimethylpropyl)-2-phenyl-3-sulfanylidenepropanamide
CID 62877060
3-amino-N-butyl-2-phenyl-3-sulfanylidenepropanamide
CID 62876860
3-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylpropanamide
CID 106371786
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(2S,4S)-4-hydroxy-4-phenylbutan-2-yl]urea
CID 97224444

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-phenyl-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-phenyl-3-sulfanylidenepropanamide (CID 106372336) is 3-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-phenyl-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-phenyl-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-phenyl-3-sulfanylidenepropanamide is Cc1nc(CNC(=O)C(C(N)=S)c2ccccc2)oc1C.
What is the InChIKey of 3-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-phenyl-3-sulfanylidenepropanamide?
The InChIKey is PDURKKVWGMYWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-9-10(2)20-12(18-9)8-17-15(19)13(14(16)21)11-6-4-3-5-7-11/h3-7,13H,8H2,1-2H3,(H2,16,21)(H,17,19).
What are the key properties of 3-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-phenyl-3-sulfanylidenepropanamide?
3-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-phenyl-3-sulfanylidenepropanamide has a molecular weight of 303.39 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-phenyl-3-sulfanylidenepropanamide is sourced from PubChem (CID 106372336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).