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

C22H31N3O3S — CID 23640766

IUPAC4-N,5-N-dibutyl-3-[(3,5-dimethylphenyl)sulfanylmethyl]-1,2-oxazole-4,5-dicarboxamide
SMILESCCCCNC(=O)c1onc(CSc2cc(C)cc(C)c2)c1C(=O)NCCCC
InChIInChI=1S/C22H31N3O3S/c1-5-7-9-23-21(26)19-18(14-29-17-12-15(3)11-16(4)13-17)25-28-20(19)22(27)24-10-8-6-2/h11-13H,5-10,14H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyMQPVZQCECCHXDC-UHFFFAOYSA-N
MW417.58 g/mol
LogP4.64
Rot. Bonds11

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

4-N,5-N-dibutyl-3-[(3,5-dimethylphenyl)sulfanylmethyl]-1,2-oxazole-4,5-dicarboxamide (PubChem CID 23640766) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is 4-N,5-N-dibutyl-3-[(3,5-dimethylphenyl)sulfanylmethyl]-1,2-oxazole-4,5-dicarboxamide.

Molecular Properties

Compound Name4-N,5-N-dibutyl-3-[(3,5-dimethylphenyl)sulfanylmethyl]-1,2-oxazole-4,5-dicarboxamide
PubChem CID23640766
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name4-N,5-N-dibutyl-3-[(3,5-dimethylphenyl)sulfanylmethyl]-1,2-oxazole-4,5-dicarboxamide
SMILESCCCCNC(=O)c1onc(CSc2cc(C)cc(C)c2)c1C(=O)NCCCC
InChIInChI=1S/C22H31N3O3S/c1-5-7-9-23-21(26)19-18(14-29-17-12-15(3)11-16(4)13-17)25-28-20(19)22(27)24-10-8-6-2/h11-13H,5-10,14H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyMQPVZQCECCHXDC-UHFFFAOYSA-N
XLogP4.64
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 54.64
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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Frequently Asked Questions

What is the IUPAC name of 4-N,5-N-dibutyl-3-[(3,5-dimethylphenyl)sulfanylmethyl]-1,2-oxazole-4,5-dicarboxamide?
The IUPAC name of 4-N,5-N-dibutyl-3-[(3,5-dimethylphenyl)sulfanylmethyl]-1,2-oxazole-4,5-dicarboxamide (CID 23640766) is 4-N,5-N-dibutyl-3-[(3,5-dimethylphenyl)sulfanylmethyl]-1,2-oxazole-4,5-dicarboxamide.
What is the SMILES notation for 4-N,5-N-dibutyl-3-[(3,5-dimethylphenyl)sulfanylmethyl]-1,2-oxazole-4,5-dicarboxamide?
The canonical SMILES for 4-N,5-N-dibutyl-3-[(3,5-dimethylphenyl)sulfanylmethyl]-1,2-oxazole-4,5-dicarboxamide is CCCCNC(=O)c1onc(CSc2cc(C)cc(C)c2)c1C(=O)NCCCC.
What is the InChIKey of 4-N,5-N-dibutyl-3-[(3,5-dimethylphenyl)sulfanylmethyl]-1,2-oxazole-4,5-dicarboxamide?
The InChIKey is MQPVZQCECCHXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-5-7-9-23-21(26)19-18(14-29-17-12-15(3)11-16(4)13-17)25-28-20(19)22(27)24-10-8-6-2/h11-13H,5-10,14H2,1-4H3,(H,23,26)(H,24,27).
What are the key properties of 4-N,5-N-dibutyl-3-[(3,5-dimethylphenyl)sulfanylmethyl]-1,2-oxazole-4,5-dicarboxamide?
4-N,5-N-dibutyl-3-[(3,5-dimethylphenyl)sulfanylmethyl]-1,2-oxazole-4,5-dicarboxamide has a molecular weight of 417.58 g/mol, XLogP of 4.64, 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-[(3,5-dimethylphenyl)sulfanylmethyl]-1,2-oxazole-4,5-dicarboxamide is sourced from PubChem (CID 23640766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).