N-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]carbamothioyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

C22H20N4O5S — CID 59786825

IUPACN-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]carbamothioyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)NC(=S)Nc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H20N4O5S/c1-12-19(13(2)31-26-12)21(28)25-22(32)24-16-6-4-15(5-7-16)20(27)23-10-14-3-8-17-18(9-14)30-11-29-17/h3-9H,10-11H2,1-2H3,(H,23,27)(H2,24,25,28,32)
InChIKeyVLDDRGZBHQBHAW-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.08
Rot. Bonds5

About N-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]carbamothioyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

N-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]carbamothioyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (PubChem CID 59786825) has the molecular formula C22H20N4O5S and a molecular weight of 452.49 g/mol. Its IUPAC name is N-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]carbamothioyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]carbamothioyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
PubChem CID59786825
Molecular FormulaC22H20N4O5S
Molecular Weight452.49 g/mol
Exact Mass452.12
IUPAC NameN-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]carbamothioyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)NC(=S)Nc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H20N4O5S/c1-12-19(13(2)31-26-12)21(28)25-22(32)24-16-6-4-15(5-7-16)20(27)23-10-14-3-8-17-18(9-14)30-11-29-17/h3-9H,10-11H2,1-2H3,(H,23,27)(H2,24,25,28,32)
InChIKeyVLDDRGZBHQBHAW-UHFFFAOYSA-N
XLogP3.08
TPSA114.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.08
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-(1,3-benzodioxol-5-ylmethyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 715476
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-phenylbenzene-1,4-dicarboxamide
CID 109047465
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea
CID 2738946
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylbenzoyl)amino]thiourea
CID 4849056
N-[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 56763926
N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole-4-carboxamide
CID 25058216
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea
CID 3666448
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 110691869
N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide
CID 2811298
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]carbamothioyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]carbamothioyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (CID 59786825) is N-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]carbamothioyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]carbamothioyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]carbamothioyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is Cc1noc(C)c1C(=O)NC(=S)Nc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]carbamothioyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The InChIKey is VLDDRGZBHQBHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5S/c1-12-19(13(2)31-26-12)21(28)25-22(32)24-16-6-4-15(5-7-16)20(27)23-10-14-3-8-17-18(9-14)30-11-29-17/h3-9H,10-11H2,1-2H3,(H,23,27)(H2,24,25,28,32).
What are the key properties of N-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]carbamothioyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
N-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]carbamothioyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide has a molecular weight of 452.49 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]carbamothioyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 59786825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).