4-N,5-N-dibutyl-3-(pyridin-2-ylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide

C19H26N4O3S — CID 24747888

IUPAC4-N,5-N-dibutyl-3-(pyridin-2-ylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide
SMILESCCCCNC(=O)c1onc(CSc2ccccn2)c1C(=O)NCCCC
InChIInChI=1S/C19H26N4O3S/c1-3-5-10-21-18(24)16-14(13-27-15-9-7-8-12-20-15)23-26-17(16)19(25)22-11-6-4-2/h7-9,12H,3-6,10-11,13H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyXQDFJWNEKMFEGK-UHFFFAOYSA-N
MW390.51 g/mol
LogP3.42
Rot. Bonds11

About 4-N,5-N-dibutyl-3-(pyridin-2-ylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide

4-N,5-N-dibutyl-3-(pyridin-2-ylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide (PubChem CID 24747888) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is 4-N,5-N-dibutyl-3-(pyridin-2-ylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide.

Molecular Properties

Compound Name4-N,5-N-dibutyl-3-(pyridin-2-ylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide
PubChem CID24747888
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name4-N,5-N-dibutyl-3-(pyridin-2-ylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide
SMILESCCCCNC(=O)c1onc(CSc2ccccn2)c1C(=O)NCCCC
InChIInChI=1S/C19H26N4O3S/c1-3-5-10-21-18(24)16-14(13-27-15-9-7-8-12-20-15)23-26-17(16)19(25)22-11-6-4-2/h7-9,12H,3-6,10-11,13H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyXQDFJWNEKMFEGK-UHFFFAOYSA-N
XLogP3.42
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N,5-N-dipropyl-3-(pyridin-2-ylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide
CID 16682198
2-pyridin-2-ylsulfanyl-N-tetradecylacetamide
CID 2802554
3-[(2-ethylphenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958664
3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide
CID 24789227
N-butyl-2-pyridin-2-ylsulfanylpentanamide
CID 14921565
N-(4-pyridin-2-ylsulfanylbutyl)benzamide
CID 67642549
2-hydroxy-N-(3-pyridin-2-ylsulfanylpropyl)benzamide
CID 19079171
5-(2-methoxyethylcarbamoyl)-3-[(3-methoxyphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid
CID 11958464
4-chloro-N-(3-pyridin-2-ylsulfanylpropyl)benzamide
CID 22070190
3-[(3,5-dimethylphenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958584
3-methyl-5-(pyridin-2-ylsulfanylmethyl)furan-2-carbohydrazide
CID 63580250
ethyl 2-(propylamino)-4-(pyridin-2-ylsulfanylmethyl)-1,3-thiazole-5-carboxylate
CID 19589660

Frequently Asked Questions

What is the IUPAC name of 4-N,5-N-dibutyl-3-(pyridin-2-ylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide?
The IUPAC name of 4-N,5-N-dibutyl-3-(pyridin-2-ylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide (CID 24747888) is 4-N,5-N-dibutyl-3-(pyridin-2-ylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide.
What is the SMILES notation for 4-N,5-N-dibutyl-3-(pyridin-2-ylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide?
The canonical SMILES for 4-N,5-N-dibutyl-3-(pyridin-2-ylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide is CCCCNC(=O)c1onc(CSc2ccccn2)c1C(=O)NCCCC.
What is the InChIKey of 4-N,5-N-dibutyl-3-(pyridin-2-ylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide?
The InChIKey is XQDFJWNEKMFEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-3-5-10-21-18(24)16-14(13-27-15-9-7-8-12-20-15)23-26-17(16)19(25)22-11-6-4-2/h7-9,12H,3-6,10-11,13H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of 4-N,5-N-dibutyl-3-(pyridin-2-ylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide?
4-N,5-N-dibutyl-3-(pyridin-2-ylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide has a molecular weight of 390.51 g/mol, XLogP of 3.42, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,5-N-dibutyl-3-(pyridin-2-ylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide is sourced from PubChem (CID 24747888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).