4-N,5-N-dibutyl-3-[(3,4-difluorophenyl)sulfanylmethyl]-1,2-oxazole-4,5-dicarboxamide

C20H25F2N3O3S — CID 24747800

IUPAC4-N,5-N-dibutyl-3-[(3,4-difluorophenyl)sulfanylmethyl]-1,2-oxazole-4,5-dicarboxamide
SMILESCCCCNC(=O)c1onc(CSc2ccc(F)c(F)c2)c1C(=O)NCCCC
InChIInChI=1S/C20H25F2N3O3S/c1-3-5-9-23-19(26)17-16(12-29-13-7-8-14(21)15(22)11-13)25-28-18(17)20(27)24-10-6-4-2/h7-8,11H,3-6,9-10,12H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyUKODTCQNIMJEOP-UHFFFAOYSA-N
MW425.50 g/mol
LogP4.30
Rot. Bonds11

About 4-N,5-N-dibutyl-3-[(3,4-difluorophenyl)sulfanylmethyl]-1,2-oxazole-4,5-dicarboxamide

4-N,5-N-dibutyl-3-[(3,4-difluorophenyl)sulfanylmethyl]-1,2-oxazole-4,5-dicarboxamide (PubChem CID 24747800) has the molecular formula C20H25F2N3O3S and a molecular weight of 425.50 g/mol. Its IUPAC name is 4-N,5-N-dibutyl-3-[(3,4-difluorophenyl)sulfanylmethyl]-1,2-oxazole-4,5-dicarboxamide.

Molecular Properties

Compound Name4-N,5-N-dibutyl-3-[(3,4-difluorophenyl)sulfanylmethyl]-1,2-oxazole-4,5-dicarboxamide
PubChem CID24747800
Molecular FormulaC20H25F2N3O3S
Molecular Weight425.50 g/mol
Exact Mass425.16
IUPAC Name4-N,5-N-dibutyl-3-[(3,4-difluorophenyl)sulfanylmethyl]-1,2-oxazole-4,5-dicarboxamide
SMILESCCCCNC(=O)c1onc(CSc2ccc(F)c(F)c2)c1C(=O)NCCCC
InChIInChI=1S/C20H25F2N3O3S/c1-3-5-9-23-19(26)17-16(12-29-13-7-8-14(21)15(22)11-13)25-28-18(17)20(27)24-10-6-4-2/h7-8,11H,3-6,9-10,12H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyUKODTCQNIMJEOP-UHFFFAOYSA-N
XLogP4.30
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,5-Dimethylphenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958666
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-prop-2-enylbenzamide
CID 24249184
3-[(3,4-Dimethylphenyl)sulfanylmethyl]-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958448
3-[(4-fluorophenyl)sulfanylmethyl]-4-N-(2-methoxyethyl)-5-N-prop-2-enyl-1,2-oxazole-4,5-dicarboxamide
CID 11958465
3-[(4-Fluorophenyl)sulfanylmethyl]-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958472
5-(2-Methoxyethylcarbamoyl)-3-(phenylsulfanylmethyl)-1,2-oxazole-4-carboxylic acid
CID 11958498
5-N-benzyl-3-[(4-fluorophenyl)sulfanylmethyl]-4-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4,5-dicarboxamide
CID 11958508
5-(Butylcarbamoyl)-3-[(p-cumenylthio)methyl]isoxazole-4-carboxylic acid
CID 11958514
3-(Phenylsulfanylmethyl)-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958518
3-[(2-Fluorophenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958519
5-(2-Methoxyethylcarbamoyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid
CID 11958522
5-(Butylcarbamoyl)-3-[(4-fluorophenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid
CID 11958548

Frequently Asked Questions

What is the IUPAC name of 4-N,5-N-dibutyl-3-[(3,4-difluorophenyl)sulfanylmethyl]-1,2-oxazole-4,5-dicarboxamide?
The IUPAC name of 4-N,5-N-dibutyl-3-[(3,4-difluorophenyl)sulfanylmethyl]-1,2-oxazole-4,5-dicarboxamide (CID 24747800) is 4-N,5-N-dibutyl-3-[(3,4-difluorophenyl)sulfanylmethyl]-1,2-oxazole-4,5-dicarboxamide.
What is the SMILES notation for 4-N,5-N-dibutyl-3-[(3,4-difluorophenyl)sulfanylmethyl]-1,2-oxazole-4,5-dicarboxamide?
The canonical SMILES for 4-N,5-N-dibutyl-3-[(3,4-difluorophenyl)sulfanylmethyl]-1,2-oxazole-4,5-dicarboxamide is CCCCNC(=O)c1onc(CSc2ccc(F)c(F)c2)c1C(=O)NCCCC.
What is the InChIKey of 4-N,5-N-dibutyl-3-[(3,4-difluorophenyl)sulfanylmethyl]-1,2-oxazole-4,5-dicarboxamide?
The InChIKey is UKODTCQNIMJEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O3S/c1-3-5-9-23-19(26)17-16(12-29-13-7-8-14(21)15(22)11-13)25-28-18(17)20(27)24-10-6-4-2/h7-8,11H,3-6,9-10,12H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of 4-N,5-N-dibutyl-3-[(3,4-difluorophenyl)sulfanylmethyl]-1,2-oxazole-4,5-dicarboxamide?
4-N,5-N-dibutyl-3-[(3,4-difluorophenyl)sulfanylmethyl]-1,2-oxazole-4,5-dicarboxamide has a molecular weight of 425.50 g/mol, XLogP of 4.30, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,5-N-dibutyl-3-[(3,4-difluorophenyl)sulfanylmethyl]-1,2-oxazole-4,5-dicarboxamide is sourced from PubChem (CID 24747800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).