5-methyl-3-phenyl-N-[[(2-phenylcyclopropanecarbonyl)amino]carbamothioyl]-1,2-oxazole-4-carboxamide

C22H20N4O3S — CID 3774378

IUPAC5-methyl-3-phenyl-N-[[(2-phenylcyclopropanecarbonyl)amino]carbamothioyl]-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)NC(=S)NNC(=O)C1CC1c1ccccc1
InChIInChI=1S/C22H20N4O3S/c1-13-18(19(26-29-13)15-10-6-3-7-11-15)21(28)23-22(30)25-24-20(27)17-12-16(17)14-8-4-2-5-9-14/h2-11,16-17H,12H2,1H3,(H,24,27)(H2,23,25,28,30)
InChIKeyPZKDBBORLLAPFG-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.09
Rot. Bonds4

About 5-methyl-3-phenyl-N-[[(2-phenylcyclopropanecarbonyl)amino]carbamothioyl]-1,2-oxazole-4-carboxamide

5-methyl-3-phenyl-N-[[(2-phenylcyclopropanecarbonyl)amino]carbamothioyl]-1,2-oxazole-4-carboxamide (PubChem CID 3774378) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 5-methyl-3-phenyl-N-[[(2-phenylcyclopropanecarbonyl)amino]carbamothioyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-3-phenyl-N-[[(2-phenylcyclopropanecarbonyl)amino]carbamothioyl]-1,2-oxazole-4-carboxamide
PubChem CID3774378
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name5-methyl-3-phenyl-N-[[(2-phenylcyclopropanecarbonyl)amino]carbamothioyl]-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)NC(=S)NNC(=O)C1CC1c1ccccc1
InChIInChI=1S/C22H20N4O3S/c1-13-18(19(26-29-13)15-10-6-3-7-11-15)21(28)23-22(30)25-24-20(27)17-12-16(17)14-8-4-2-5-9-14/h2-11,16-17H,12H2,1H3,(H,24,27)(H2,23,25,28,30)
InChIKeyPZKDBBORLLAPFG-UHFFFAOYSA-N
XLogP3.09
TPSA96.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]benzamide
CID 6579165
3,4,5-trimethoxy-N-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]benzamide
CID 6578542
5-methyl-N'-(2-methylfuran-3-carbonyl)-3-phenyl-1,2-oxazole-4-carbohydrazide
CID 7809111
5-methyl-N-(4-methylcyclohexyl)-3-phenyl-1,2-oxazole-4-carboxamide
CID 4799748
5-methyl-3-phenyl-N-(propan-2-ylideneamino)-1,2-oxazole-4-carboxamide
CID 165343278
N-[(9,10-dioxoanthracen-2-yl)carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 3437517
trans-(1S,2S)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-phenylcyclopropane-1-carboxamide
CID 97314365
N'-[2-(4-chlorophenyl)acetyl]-5-methyl-3-phenyl-1,2-oxazole-4-carbohydrazide
CID 29227737
3-methyl-N'-[(1S,2S)-2-phenylcyclopropanecarbonyl]benzohydrazide
CID 8022943
1-benzyl-3-[[(1R,2R)-2-(4-methylphenyl)cyclopropanecarbonyl]amino]thiourea
CID 843472
N-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 167771669
N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 138046221

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-phenyl-N-[[(2-phenylcyclopropanecarbonyl)amino]carbamothioyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 5-methyl-3-phenyl-N-[[(2-phenylcyclopropanecarbonyl)amino]carbamothioyl]-1,2-oxazole-4-carboxamide (CID 3774378) is 5-methyl-3-phenyl-N-[[(2-phenylcyclopropanecarbonyl)amino]carbamothioyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 5-methyl-3-phenyl-N-[[(2-phenylcyclopropanecarbonyl)amino]carbamothioyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 5-methyl-3-phenyl-N-[[(2-phenylcyclopropanecarbonyl)amino]carbamothioyl]-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2)c1C(=O)NC(=S)NNC(=O)C1CC1c1ccccc1.
What is the InChIKey of 5-methyl-3-phenyl-N-[[(2-phenylcyclopropanecarbonyl)amino]carbamothioyl]-1,2-oxazole-4-carboxamide?
The InChIKey is PZKDBBORLLAPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-13-18(19(26-29-13)15-10-6-3-7-11-15)21(28)23-22(30)25-24-20(27)17-12-16(17)14-8-4-2-5-9-14/h2-11,16-17H,12H2,1H3,(H,24,27)(H2,23,25,28,30).
What are the key properties of 5-methyl-3-phenyl-N-[[(2-phenylcyclopropanecarbonyl)amino]carbamothioyl]-1,2-oxazole-4-carboxamide?
5-methyl-3-phenyl-N-[[(2-phenylcyclopropanecarbonyl)amino]carbamothioyl]-1,2-oxazole-4-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 3.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-phenyl-N-[[(2-phenylcyclopropanecarbonyl)amino]carbamothioyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 3774378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).