3-(4-fluorophenyl)-N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]prop-2-enamide

C21H17FN4O3S — CID 3658184

IUPAC3-(4-fluorophenyl)-N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]prop-2-enamide
SMILESCc1onc(-c2ccccc2)c1C(=O)NNC(=S)NC(=O)C=Cc1ccc(F)cc1
InChIInChI=1S/C21H17FN4O3S/c1-13-18(19(26-29-13)15-5-3-2-4-6-15)20(28)24-25-21(30)23-17(27)12-9-14-7-10-16(22)11-8-14/h2-12H,1H3,(H,24,28)(H2,23,25,27,30)
InChIKeyDVXWGGPLJHGRQK-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.14
Rot. Bonds4

About 3-(4-fluorophenyl)-N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]prop-2-enamide

3-(4-fluorophenyl)-N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]prop-2-enamide (PubChem CID 3658184) has the molecular formula C21H17FN4O3S and a molecular weight of 424.46 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]prop-2-enamide
PubChem CID3658184
Molecular FormulaC21H17FN4O3S
Molecular Weight424.46 g/mol
Exact Mass424.10
IUPAC Name3-(4-fluorophenyl)-N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]prop-2-enamide
SMILESCc1onc(-c2ccccc2)c1C(=O)NNC(=S)NC(=O)C=Cc1ccc(F)cc1
InChIInChI=1S/C21H17FN4O3S/c1-13-18(19(26-29-13)15-5-3-2-4-6-15)20(28)24-25-21(30)23-17(27)12-9-14-7-10-16(22)11-8-14/h2-12H,1H3,(H,24,28)(H2,23,25,27,30)
InChIKeyDVXWGGPLJHGRQK-UHFFFAOYSA-N
XLogP3.14
TPSA96.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[N'-(5-Methyl-3-phenyl-isoxazole-4-carbonyl)-hydrazinocarbothioyl]-3-thiophen-2-yl-acrylamide
CID 2043610
(E)-N-[N'-(5-Methyl-3-phenyl-isoxazole-4-carbonyl)-hydrazinocarbothioyl]-3-phenyl-acrylamide
CID 5898209
4-Methoxy-N-[N'-(5-methyl-3-phenyl-isoxazole-4-carbonyl)-hydrazinocarbothioyl]-benzamide
CID 1879980
N-[[(2-hydroxybenzoyl)amino]carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 1880649
2,4-Dichloro-N-[N'-(5-methyl-3-phenyl-isoxazole-4-carbonyl)-hydrazinocarbothioyl]-benzamide
CID 1883658
4-Bromo-N-[N'-(5-methyl-3-phenyl-isoxazole-4-carbonyl)-hydrazinocarbothioyl]-benzamide
CID 1884906
N-({2-[(4-hydroxyphenyl)carbonyl]hydrazinyl}carbonothioyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 5191412
N-[[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 1883114
(E)-3-(4-Methoxy-phenyl)-N-[N'-(5-methyl-3-phenyl-isoxazole-4-carbonyl)-hydrazinocarbothioyl]-acrylamide
CID 1875884
4-Fluoro-N-[N'-(5-methyl-3-phenyl-isoxazole-4-carbonyl)-hydrazinocarbothioyl]-benzamide
CID 1881105
N'-benzoyl-5-methyl-3-phenyl-1,2-oxazole-4-carbohydrazide
CID 3915762
5-Methyl-3-phenyl-4-isoxazolecarbohydrazide
CID 727924

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]prop-2-enamide (CID 3658184) is 3-(4-fluorophenyl)-N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]prop-2-enamide is Cc1onc(-c2ccccc2)c1C(=O)NNC(=S)NC(=O)C=Cc1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]prop-2-enamide?
The InChIKey is DVXWGGPLJHGRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O3S/c1-13-18(19(26-29-13)15-5-3-2-4-6-15)20(28)24-25-21(30)23-17(27)12-9-14-7-10-16(22)11-8-14/h2-12H,1H3,(H,24,28)(H2,23,25,27,30).
What are the key properties of 3-(4-fluorophenyl)-N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]prop-2-enamide?
3-(4-fluorophenyl)-N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]prop-2-enamide has a molecular weight of 424.46 g/mol, XLogP of 3.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 3658184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).