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

C27H23N5O3S — CID 24792950

IUPAC3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-dibenzyl-1,2-oxazole-4,5-dicarboxamide
SMILESO=C(NCc1ccccc1)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCc1ccccc1
InChIInChI=1S/C27H23N5O3S/c33-25(28-15-18-9-3-1-4-10-18)23-22(17-36-27-30-20-13-7-8-14-21(20)31-27)32-35-24(23)26(34)29-16-19-11-5-2-6-12-19/h1-14H,15-17H2,(H,28,33)(H,29,34)(H,30,31)
InChIKeyKFBJQNKPCHDLHR-UHFFFAOYSA-N
MW497.58 g/mol
LogP4.70
Rot. Bonds9

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

3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-dibenzyl-1,2-oxazole-4,5-dicarboxamide (PubChem CID 24792950) has the molecular formula C27H23N5O3S and a molecular weight of 497.58 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-dibenzyl-1,2-oxazole-4,5-dicarboxamide.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-dibenzyl-1,2-oxazole-4,5-dicarboxamide
PubChem CID24792950
Molecular FormulaC27H23N5O3S
Molecular Weight497.58 g/mol
Exact Mass497.15
IUPAC Name3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-dibenzyl-1,2-oxazole-4,5-dicarboxamide
SMILESO=C(NCc1ccccc1)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCc1ccccc1
InChIInChI=1S/C27H23N5O3S/c33-25(28-15-18-9-3-1-4-10-18)23-22(17-36-27-30-20-13-7-8-14-21(20)31-27)32-35-24(23)26(34)29-16-19-11-5-2-6-12-19/h1-14H,15-17H2,(H,28,33)(H,29,34)(H,30,31)
InChIKeyKFBJQNKPCHDLHR-UHFFFAOYSA-N
XLogP4.70
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-dibenzyl-1,2-oxazole-4,5-dicarboxamide?
The IUPAC name of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-dibenzyl-1,2-oxazole-4,5-dicarboxamide (CID 24792950) is 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-dibenzyl-1,2-oxazole-4,5-dicarboxamide.
What is the SMILES notation for 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-dibenzyl-1,2-oxazole-4,5-dicarboxamide?
The canonical SMILES for 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-dibenzyl-1,2-oxazole-4,5-dicarboxamide is O=C(NCc1ccccc1)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCc1ccccc1.
What is the InChIKey of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-dibenzyl-1,2-oxazole-4,5-dicarboxamide?
The InChIKey is KFBJQNKPCHDLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3S/c33-25(28-15-18-9-3-1-4-10-18)23-22(17-36-27-30-20-13-7-8-14-21(20)31-27)32-35-24(23)26(34)29-16-19-11-5-2-6-12-19/h1-14H,15-17H2,(H,28,33)(H,29,34)(H,30,31).
What are the key properties of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-dibenzyl-1,2-oxazole-4,5-dicarboxamide?
3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-dibenzyl-1,2-oxazole-4,5-dicarboxamide has a molecular weight of 497.58 g/mol, XLogP of 4.70, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-dibenzyl-1,2-oxazole-4,5-dicarboxamide is sourced from PubChem (CID 24792950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).