3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis[2-(dimethylamino)ethyl]-1,2-oxazole-4,5-dicarboxamide

C21H29N7O3S — CID 24793315

IUPAC3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis[2-(dimethylamino)ethyl]-1,2-oxazole-4,5-dicarboxamide
SMILESCN(C)CCNC(=O)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCCN(C)C
InChIInChI=1S/C21H29N7O3S/c1-27(2)11-9-22-19(29)17-16(26-31-18(17)20(30)23-10-12-28(3)4)13-32-21-24-14-7-5-6-8-15(14)25-21/h5-8H,9-13H2,1-4H3,(H,22,29)(H,23,30)(H,24,25)
InChIKeyQNBOIPKYOYLFFJ-UHFFFAOYSA-N
MW459.58 g/mol
LogP1.43
Rot. Bonds11

About 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis[2-(dimethylamino)ethyl]-1,2-oxazole-4,5-dicarboxamide

3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis[2-(dimethylamino)ethyl]-1,2-oxazole-4,5-dicarboxamide (PubChem CID 24793315) has the molecular formula C21H29N7O3S and a molecular weight of 459.58 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis[2-(dimethylamino)ethyl]-1,2-oxazole-4,5-dicarboxamide.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis[2-(dimethylamino)ethyl]-1,2-oxazole-4,5-dicarboxamide
PubChem CID24793315
Molecular FormulaC21H29N7O3S
Molecular Weight459.58 g/mol
Exact Mass459.21
IUPAC Name3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis[2-(dimethylamino)ethyl]-1,2-oxazole-4,5-dicarboxamide
SMILESCN(C)CCNC(=O)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCCN(C)C
InChIInChI=1S/C21H29N7O3S/c1-27(2)11-9-22-19(29)17-16(26-31-18(17)20(30)23-10-12-28(3)4)13-32-21-24-14-7-5-6-8-15(14)25-21/h5-8H,9-13H2,1-4H3,(H,22,29)(H,23,30)(H,24,25)
InChIKeyQNBOIPKYOYLFFJ-UHFFFAOYSA-N
XLogP1.43
TPSA119.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis[2-(dimethylamino)ethyl]-1,2-oxazole-4,5-dicarboxamide?
The IUPAC name of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis[2-(dimethylamino)ethyl]-1,2-oxazole-4,5-dicarboxamide (CID 24793315) is 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis[2-(dimethylamino)ethyl]-1,2-oxazole-4,5-dicarboxamide.
What is the SMILES notation for 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis[2-(dimethylamino)ethyl]-1,2-oxazole-4,5-dicarboxamide?
The canonical SMILES for 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis[2-(dimethylamino)ethyl]-1,2-oxazole-4,5-dicarboxamide is CN(C)CCNC(=O)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCCN(C)C.
What is the InChIKey of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis[2-(dimethylamino)ethyl]-1,2-oxazole-4,5-dicarboxamide?
The InChIKey is QNBOIPKYOYLFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O3S/c1-27(2)11-9-22-19(29)17-16(26-31-18(17)20(30)23-10-12-28(3)4)13-32-21-24-14-7-5-6-8-15(14)25-21/h5-8H,9-13H2,1-4H3,(H,22,29)(H,23,30)(H,24,25).
What are the key properties of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis[2-(dimethylamino)ethyl]-1,2-oxazole-4,5-dicarboxamide?
3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis[2-(dimethylamino)ethyl]-1,2-oxazole-4,5-dicarboxamide has a molecular weight of 459.58 g/mol, XLogP of 1.43, 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-(dimethylamino)ethyl]-1,2-oxazole-4,5-dicarboxamide is sourced from PubChem (CID 24793315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).