N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide

C21H22N4O5S2 — CID 17142676

IUPACN-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc(OC(C)C)c3)cc2)no1
InChIInChI=1S/C21H22N4O5S2/c1-13(2)29-17-6-4-5-15(12-17)20(26)23-21(31)22-16-7-9-18(10-8-16)32(27,28)25-19-11-14(3)30-24-19/h4-13H,1-3H3,(H,24,25)(H2,22,23,26,31)
InChIKeyDOPLCMSTTJGYEK-UHFFFAOYSA-N
MW474.56 g/mol
LogP3.70
Rot. Bonds7

About N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide

N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide (PubChem CID 17142676) has the molecular formula C21H22N4O5S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
PubChem CID17142676
Molecular FormulaC21H22N4O5S2
Molecular Weight474.56 g/mol
Exact Mass474.10
IUPAC NameN-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc(OC(C)C)c3)cc2)no1
InChIInChI=1S/C21H22N4O5S2/c1-13(2)29-17-6-4-5-15(12-17)20(26)23-21(31)22-16-7-9-18(10-8-16)32(27,28)25-19-11-14(3)30-24-19/h4-13H,1-3H3,(H,24,25)(H2,22,23,26,31)
InChIKeyDOPLCMSTTJGYEK-UHFFFAOYSA-N
XLogP3.70
TPSA122.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140583
3-chloro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4940444
3-propan-2-yloxy-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17142700
N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-phenoxybenzamide
CID 2141409
3-propan-2-yloxy-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17142715
N-(4-methoxyphenyl)-3-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]benzamide
CID 27229043
3,5-dimethoxy-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzamide
CID 1010376
4-methoxy-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzamide
CID 2252935
4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoate
CID 7316263
1-N,4-N-bis[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzene-1,4-dicarboxamide
CID 5175832
N-(phenylcarbamothioyl)-3-propan-2-yloxybenzamide
CID 823875
2,6-dimethoxy-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzamide
CID 1181025

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide?
The IUPAC name of N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide (CID 17142676) is N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide.
What is the SMILES notation for N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide?
The canonical SMILES for N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide is Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc(OC(C)C)c3)cc2)no1.
What is the InChIKey of N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide?
The InChIKey is DOPLCMSTTJGYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S2/c1-13(2)29-17-6-4-5-15(12-17)20(26)23-21(31)22-16-7-9-18(10-8-16)32(27,28)25-19-11-14(3)30-24-19/h4-13H,1-3H3,(H,24,25)(H2,22,23,26,31).
What are the key properties of N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide?
N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide has a molecular weight of 474.56 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide is sourced from PubChem (CID 17142676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).