3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(2-methoxyethyl)-1,2-oxazole-4,5-dicarboxamide

C19H23N5O5S — CID 24790415

IUPAC3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(2-methoxyethyl)-1,2-oxazole-4,5-dicarboxamide
SMILESCOCCNC(=O)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCCOC
InChIInChI=1S/C19H23N5O5S/c1-27-9-7-20-17(25)15-14(24-29-16(15)18(26)21-8-10-28-2)11-30-19-22-12-5-3-4-6-13(12)23-19/h3-6H,7-11H2,1-2H3,(H,20,25)(H,21,26)(H,22,23)
InChIKeyIAPLJMJMRXENJC-UHFFFAOYSA-N
MW433.49 g/mol
LogP1.60
Rot. Bonds11

About 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(2-methoxyethyl)-1,2-oxazole-4,5-dicarboxamide

3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(2-methoxyethyl)-1,2-oxazole-4,5-dicarboxamide (PubChem CID 24790415) has the molecular formula C19H23N5O5S and a molecular weight of 433.49 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(2-methoxyethyl)-1,2-oxazole-4,5-dicarboxamide.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(2-methoxyethyl)-1,2-oxazole-4,5-dicarboxamide
PubChem CID24790415
Molecular FormulaC19H23N5O5S
Molecular Weight433.49 g/mol
Exact Mass433.14
IUPAC Name3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(2-methoxyethyl)-1,2-oxazole-4,5-dicarboxamide
SMILESCOCCNC(=O)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCCOC
InChIInChI=1S/C19H23N5O5S/c1-27-9-7-20-17(25)15-14(24-29-16(15)18(26)21-8-10-28-2)11-30-19-22-12-5-3-4-6-13(12)23-19/h3-6H,7-11H2,1-2H3,(H,20,25)(H,21,26)(H,22,23)
InChIKeyIAPLJMJMRXENJC-UHFFFAOYSA-N
XLogP1.60
TPSA131.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(2-methoxyethyl)-1,2-oxazole-4,5-dicarboxamide?
The IUPAC name of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(2-methoxyethyl)-1,2-oxazole-4,5-dicarboxamide (CID 24790415) is 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(2-methoxyethyl)-1,2-oxazole-4,5-dicarboxamide.
What is the SMILES notation for 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(2-methoxyethyl)-1,2-oxazole-4,5-dicarboxamide?
The canonical SMILES for 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(2-methoxyethyl)-1,2-oxazole-4,5-dicarboxamide is COCCNC(=O)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCCOC.
What is the InChIKey of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(2-methoxyethyl)-1,2-oxazole-4,5-dicarboxamide?
The InChIKey is IAPLJMJMRXENJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O5S/c1-27-9-7-20-17(25)15-14(24-29-16(15)18(26)21-8-10-28-2)11-30-19-22-12-5-3-4-6-13(12)23-19/h3-6H,7-11H2,1-2H3,(H,20,25)(H,21,26)(H,22,23).
What are the key properties of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(2-methoxyethyl)-1,2-oxazole-4,5-dicarboxamide?
3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(2-methoxyethyl)-1,2-oxazole-4,5-dicarboxamide has a molecular weight of 433.49 g/mol, XLogP of 1.60, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(2-methoxyethyl)-1,2-oxazole-4,5-dicarboxamide is sourced from PubChem (CID 24790415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).