3-(2-chlorophenyl)-5-methyl-N-[(4-propan-2-ylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide

C21H20ClN3O2S — CID 2809351

IUPAC3-(2-chlorophenyl)-5-methyl-N-[(4-propan-2-ylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C21H20ClN3O2S/c1-12(2)14-8-10-15(11-9-14)23-21(28)24-20(26)18-13(3)27-25-19(18)16-6-4-5-7-17(16)22/h4-12H,1-3H3,(H2,23,24,26,28)
InChIKeyDVJMLMRBXHEUAR-UHFFFAOYSA-N
MW413.93 g/mol
LogP5.55
Rot. Bonds4

About 3-(2-chlorophenyl)-5-methyl-N-[(4-propan-2-ylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide

3-(2-chlorophenyl)-5-methyl-N-[(4-propan-2-ylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide (PubChem CID 2809351) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-methyl-N-[(4-propan-2-ylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-methyl-N-[(4-propan-2-ylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide
PubChem CID2809351
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC Name3-(2-chlorophenyl)-5-methyl-N-[(4-propan-2-ylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C21H20ClN3O2S/c1-12(2)14-8-10-15(11-9-14)23-21(28)24-20(26)18-13(3)27-25-19(18)16-6-4-5-7-17(16)22/h4-12H,1-3H3,(H2,23,24,26,28)
InChIKeyDVJMLMRBXHEUAR-UHFFFAOYSA-N
XLogP5.55
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.93
LogP ≤ 55.55
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

3-(2-chlorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 1221269
3-(2-chloro-6-fluorophenyl)-N-(2-iodophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1343287
3-(2-chlorophenyl)-5-methyl-N-[4-(propan-2-yl)phenyl]-1,2-oxazole-4-carboxamide
CID 1241573
N-(2-carbamoylphenyl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 987751
N-(5-chloro-2-methylphenyl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1015763
3-(2-chloro-6-fluorophenyl)-N-(2-fluoro-5-methylphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1868174
N-{[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carbonyl}-N'-(4-ethylphenyl)thiourea
CID 2732398
3-(2-chlorophenyl)-N-(2,5-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 985379
3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 1744826
3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-propylisoxazole-4-carboxamide
CID 11539587
3-(2,6-Dichloro-phenyl)-5-isopropyl-isoxazole-4-carboxylic acid (4-diethylamino-phenyl)-amide
CID 11539588
3-(2,6-Dichloro-phenyl)-5-methyl-isoxazole-4-carboxylic acid [4-(ethyl-propyl-amino)-phenyl]-amide
CID 11582836

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-methyl-N-[(4-propan-2-ylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-5-methyl-N-[(4-propan-2-ylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide (CID 2809351) is 3-(2-chlorophenyl)-5-methyl-N-[(4-propan-2-ylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-5-methyl-N-[(4-propan-2-ylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-5-methyl-N-[(4-propan-2-ylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)Nc1ccc(C(C)C)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-5-methyl-N-[(4-propan-2-ylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide?
The InChIKey is DVJMLMRBXHEUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c1-12(2)14-8-10-15(11-9-14)23-21(28)24-20(26)18-13(3)27-25-19(18)16-6-4-5-7-17(16)22/h4-12H,1-3H3,(H2,23,24,26,28).
What are the key properties of 3-(2-chlorophenyl)-5-methyl-N-[(4-propan-2-ylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide?
3-(2-chlorophenyl)-5-methyl-N-[(4-propan-2-ylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide has a molecular weight of 413.93 g/mol, XLogP of 5.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-methyl-N-[(4-propan-2-ylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 2809351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).