3-amino-3-hydroxyimino-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-phenylpropanamide

C14H16N4O2S — CID 76993736

IUPAC3-amino-3-hydroxyimino-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-phenylpropanamide
SMILESCc1ncsc1CNC(=O)C(C(N)=NO)c1ccccc1
InChIInChI=1S/C14H16N4O2S/c1-9-11(21-8-17-9)7-16-14(19)12(13(15)18-20)10-5-3-2-4-6-10/h2-6,8,12,20H,7H2,1H3,(H2,15,18)(H,16,19)
InChIKeyRPMUYASQUJIRHC-UHFFFAOYSA-N
MW304.38 g/mol
LogP1.60
Rot. Bonds5

About 3-amino-3-hydroxyimino-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-phenylpropanamide

3-amino-3-hydroxyimino-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-phenylpropanamide (PubChem CID 76993736) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 3-amino-3-hydroxyimino-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-phenylpropanamide.

Molecular Properties

Compound Name3-amino-3-hydroxyimino-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-phenylpropanamide
PubChem CID76993736
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name3-amino-3-hydroxyimino-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-phenylpropanamide
SMILESCc1ncsc1CNC(=O)C(C(N)=NO)c1ccccc1
InChIInChI=1S/C14H16N4O2S/c1-9-11(21-8-17-9)7-16-14(19)12(13(15)18-20)10-5-3-2-4-6-10/h2-6,8,12,20H,7H2,1H3,(H2,15,18)(H,16,19)
InChIKeyRPMUYASQUJIRHC-UHFFFAOYSA-N
XLogP1.60
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-3-hydroxyimino-2-phenyl-N-(pyridin-2-ylmethyl)propanamide
CID 76975364
2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]-3-oxopropanoic acid
CID 114898424
3-amino-3-hydroxyimino-N-[(5-methylfuran-2-yl)methyl]-2-phenylpropanamide
CID 76975321
(3Z)-3-amino-N-butyl-3-hydroxyimino-2-phenylpropanamide
CID 55128921
(2R)-2-hydroxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]propanamide
CID 130609015
2-carbamothioyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide
CID 63283874
1-[(1R)-3-hydroxy-1-phenylpropyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
CID 111455236
3-amino-3-hydroxyimino-N-pentan-3-yl-2-phenylpropanamide
CID 76975352
2-anilino-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 63281191
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,1-diphenylmethanamine
CID 63280223
2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 63284109
2-bromo-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 63681267

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-hydroxyimino-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-phenylpropanamide?
The IUPAC name of 3-amino-3-hydroxyimino-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-phenylpropanamide (CID 76993736) is 3-amino-3-hydroxyimino-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-phenylpropanamide.
What is the SMILES notation for 3-amino-3-hydroxyimino-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-phenylpropanamide?
The canonical SMILES for 3-amino-3-hydroxyimino-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-phenylpropanamide is Cc1ncsc1CNC(=O)C(C(N)=NO)c1ccccc1.
What is the InChIKey of 3-amino-3-hydroxyimino-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-phenylpropanamide?
The InChIKey is RPMUYASQUJIRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-9-11(21-8-17-9)7-16-14(19)12(13(15)18-20)10-5-3-2-4-6-10/h2-6,8,12,20H,7H2,1H3,(H2,15,18)(H,16,19).
What are the key properties of 3-amino-3-hydroxyimino-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-phenylpropanamide?
3-amino-3-hydroxyimino-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-phenylpropanamide has a molecular weight of 304.38 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-hydroxyimino-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-phenylpropanamide is sourced from PubChem (CID 76993736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).