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

C23H31N5O3S — CID 24789227

IUPAC3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide
SMILESCC(C)CCNC(=O)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCCC(C)C
InChIInChI=1S/C23H31N5O3S/c1-14(2)9-11-24-21(29)19-18(28-31-20(19)22(30)25-12-10-15(3)4)13-32-23-26-16-7-5-6-8-17(16)27-23/h5-8,14-15H,9-13H2,1-4H3,(H,24,29)(H,25,30)(H,26,27)
InChIKeyQOYKMXIVDZNHRI-UHFFFAOYSA-N
MW457.60 g/mol
LogP4.39
Rot. Bonds11

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

3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide (PubChem CID 24789227) has the molecular formula C23H31N5O3S and a molecular weight of 457.60 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide
PubChem CID24789227
Molecular FormulaC23H31N5O3S
Molecular Weight457.60 g/mol
Exact Mass457.21
IUPAC Name3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide
SMILESCC(C)CCNC(=O)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCCC(C)C
InChIInChI=1S/C23H31N5O3S/c1-14(2)9-11-24-21(29)19-18(28-31-20(19)22(30)25-12-10-15(3)4)13-32-23-26-16-7-5-6-8-17(16)27-23/h5-8,14-15H,9-13H2,1-4H3,(H,24,29)(H,25,30)(H,26,27)
InChIKeyQOYKMXIVDZNHRI-UHFFFAOYSA-N
XLogP4.39
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-dipropyl-1,2-oxazole-4,5-dicarboxamide
CID 24789223
4-N,5-N-dipropyl-3-(pyridin-2-ylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide
CID 16682198
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[2-(diethylamino)ethyl]benzamide
CID 30550229
2-(1H-benzimidazol-2-ylsulfanyl)-N,N-bis(2-methylpropyl)acetamide
CID 1282459
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylpentan-1-amine
CID 62583736
2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(3-hydroxypropyl)benzamide
CID 78796351
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(4-methoxybutyl)benzamide
CID 55724972
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-phenoxyethyl)benzamide
CID 27758091
N-(3-methylbutyl)-2-oxo-1H-quinazoline-4-carboxamide
CID 110702557
2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-(5-methylfuran-2-yl)ethyl]benzamide
CID 55371844
N-[3-(1H-benzimidazol-2-yl)propyl]-2-(1H-benzimidazol-2-ylsulfanylmethyl)benzamide
CID 55470670
2-[[3-methyl-4-(2-methylpropoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 10853679

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide?
The IUPAC name of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide (CID 24789227) is 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide.
What is the SMILES notation for 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide?
The canonical SMILES for 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide is CC(C)CCNC(=O)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCCC(C)C.
What is the InChIKey of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide?
The InChIKey is QOYKMXIVDZNHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3S/c1-14(2)9-11-24-21(29)19-18(28-31-20(19)22(30)25-12-10-15(3)4)13-32-23-26-16-7-5-6-8-17(16)27-23/h5-8,14-15H,9-13H2,1-4H3,(H,24,29)(H,25,30)(H,26,27).
What are the key properties of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide?
3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide has a molecular weight of 457.60 g/mol, XLogP of 4.39, 11 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-bis(3-methylbutyl)-1,2-oxazole-4,5-dicarboxamide is sourced from PubChem (CID 24789227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).