N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide

C24H19N3O4S — CID 4551519

IUPACN-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)ccc3o2)c(C)c1
InChIInChI=1S/C24H19N3O4S/c1-13-3-6-17(14(2)9-13)23-26-18-11-16(5-8-19(18)31-23)25-24(32)27-22(28)15-4-7-20-21(10-15)30-12-29-20/h3-11H,12H2,1-2H3,(H2,25,27,28,32)
InChIKeyGVAGYVVXURVFKD-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.97
Rot. Bonds3

About N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide

N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 4551519) has the molecular formula C24H19N3O4S and a molecular weight of 445.50 g/mol. Its IUPAC name is N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
PubChem CID4551519
Molecular FormulaC24H19N3O4S
Molecular Weight445.50 g/mol
Exact Mass445.11
IUPAC NameN-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)ccc3o2)c(C)c1
InChIInChI=1S/C24H19N3O4S/c1-13-3-6-17(14(2)9-13)23-26-18-11-16(5-8-19(18)31-23)25-24(32)27-22(28)15-4-7-20-21(10-15)30-12-29-20/h3-11H,12H2,1-2H3,(H2,25,27,28,32)
InChIKeyGVAGYVVXURVFKD-UHFFFAOYSA-N
XLogP4.97
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3994268
N-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 4620784
3,5-dichloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methoxybenzamide
CID 121241160
N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]-3-hydroxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 135950429
2-chloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 2281369
N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3292658
N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-2-methylpropanamide
CID 17101720
N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1364062
N-[[4-chloro-3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1048341
4-fluoro-N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 1336021
N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4-dimethylbenzamide
CID 2279569
N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3339928

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide (CID 4551519) is N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide is Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)ccc3o2)c(C)c1.
What is the InChIKey of N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is GVAGYVVXURVFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4S/c1-13-3-6-17(14(2)9-13)23-26-18-11-16(5-8-19(18)31-23)25-24(32)27-22(28)15-4-7-20-21(10-15)30-12-29-20/h3-11H,12H2,1-2H3,(H2,25,27,28,32).
What are the key properties of N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 445.50 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 4551519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).