3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-di(propan-2-yl)-1,2-oxazole-4,5-dicarboxamide

C19H23N5O3S — CID 24789225

IUPAC3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-di(propan-2-yl)-1,2-oxazole-4,5-dicarboxamide
SMILESCC(C)NC(=O)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NC(C)C
InChIInChI=1S/C19H23N5O3S/c1-10(2)20-17(25)15-14(24-27-16(15)18(26)21-11(3)4)9-28-19-22-12-7-5-6-8-13(12)23-19/h5-8,10-11H,9H2,1-4H3,(H,20,25)(H,21,26)(H,22,23)
InChIKeyYJHCLFQXMYIETJ-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.12
Rot. Bonds7

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

3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-di(propan-2-yl)-1,2-oxazole-4,5-dicarboxamide (PubChem CID 24789225) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-di(propan-2-yl)-1,2-oxazole-4,5-dicarboxamide.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-di(propan-2-yl)-1,2-oxazole-4,5-dicarboxamide
PubChem CID24789225
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC Name3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-di(propan-2-yl)-1,2-oxazole-4,5-dicarboxamide
SMILESCC(C)NC(=O)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NC(C)C
InChIInChI=1S/C19H23N5O3S/c1-10(2)20-17(25)15-14(24-27-16(15)18(26)21-11(3)4)9-28-19-22-12-7-5-6-8-13(12)23-19/h5-8,10-11H,9H2,1-4H3,(H,20,25)(H,21,26)(H,22,23)
InChIKeyYJHCLFQXMYIETJ-UHFFFAOYSA-N
XLogP3.12
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 24790415
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CID 24789224
CID 24790414
CID 24790414
CID 24792950
CID 24792950
CID 24793377
CID 24793377
CID 24789223
CID 24789223
CID 24793315
CID 24793315
CID 56756310
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CID 145547588

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-di(propan-2-yl)-1,2-oxazole-4,5-dicarboxamide?
The IUPAC name of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-di(propan-2-yl)-1,2-oxazole-4,5-dicarboxamide (CID 24789225) is 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-di(propan-2-yl)-1,2-oxazole-4,5-dicarboxamide.
What is the SMILES notation for 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-di(propan-2-yl)-1,2-oxazole-4,5-dicarboxamide?
The canonical SMILES for 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-di(propan-2-yl)-1,2-oxazole-4,5-dicarboxamide is CC(C)NC(=O)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NC(C)C.
What is the InChIKey of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-di(propan-2-yl)-1,2-oxazole-4,5-dicarboxamide?
The InChIKey is YJHCLFQXMYIETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-10(2)20-17(25)15-14(24-27-16(15)18(26)21-11(3)4)9-28-19-22-12-7-5-6-8-13(12)23-19/h5-8,10-11H,9H2,1-4H3,(H,20,25)(H,21,26)(H,22,23).
What are the key properties of 3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-di(propan-2-yl)-1,2-oxazole-4,5-dicarboxamide?
3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-di(propan-2-yl)-1,2-oxazole-4,5-dicarboxamide has a molecular weight of 401.49 g/mol, XLogP of 3.12, 7 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-di(propan-2-yl)-1,2-oxazole-4,5-dicarboxamide is sourced from PubChem (CID 24789225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).