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

C22H24N4O5S2 — CID 17140583

IUPACN-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc(OCC(C)C)c3)cc2)no1
InChIInChI=1S/C22H24N4O5S2/c1-14(2)13-30-18-6-4-5-16(12-18)21(27)24-22(32)23-17-7-9-19(10-8-17)33(28,29)26-20-11-15(3)31-25-20/h4-12,14H,13H2,1-3H3,(H,25,26)(H2,23,24,27,32)
InChIKeyZXSNYSKSQXUEDA-UHFFFAOYSA-N
MW488.59 g/mol
LogP3.95
Rot. Bonds8

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

N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide (PubChem CID 17140583) has the molecular formula C22H24N4O5S2 and a molecular weight of 488.59 g/mol. Its IUPAC name is N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
PubChem CID17140583
Molecular FormulaC22H24N4O5S2
Molecular Weight488.59 g/mol
Exact Mass488.12
IUPAC NameN-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc(OCC(C)C)c3)cc2)no1
InChIInChI=1S/C22H24N4O5S2/c1-14(2)13-30-18-6-4-5-16(12-18)21(27)24-22(32)23-17-7-9-19(10-8-17)33(28,29)26-20-11-15(3)31-25-20/h4-12,14H,13H2,1-3H3,(H,25,26)(H2,23,24,27,32)
InChIKeyZXSNYSKSQXUEDA-UHFFFAOYSA-N
XLogP3.95
TPSA122.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.95
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-propan-2-yloxybenzamide
CID 17142676
N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140558
3-chloro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4940444
N-[(4-methoxyphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17099390
3-ethoxy-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 4957755
3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17140677
N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-phenoxybenzamide
CID 2141409
N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140621
N-[[4-(butanoylamino)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17202804
N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955325
2-(4-bromo-3-methylphenoxy)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 3383244
3-propan-2-yloxy-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17142700

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide?
The IUPAC name of N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide (CID 17140583) is N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide is Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc(OCC(C)C)c3)cc2)no1.
What is the InChIKey of N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide?
The InChIKey is ZXSNYSKSQXUEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S2/c1-14(2)13-30-18-6-4-5-16(12-18)21(27)24-22(32)23-17-7-9-19(10-8-17)33(28,29)26-20-11-15(3)31-25-20/h4-12,14H,13H2,1-3H3,(H,25,26)(H2,23,24,27,32).
What are the key properties of N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide?
N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide has a molecular weight of 488.59 g/mol, XLogP of 3.95, 8 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-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17140583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).