5-[2-[5-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]-6-methyl-1,3-diazinane-2,4-dione

C17H18N6O3S — CID 74912552

IUPAC5-[2-[5-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]-6-methyl-1,3-diazinane-2,4-dione
SMILESCC1NC(=O)NC(=O)C1CCc1nnc(SCc2nc3ccccc3[nH]2)o1
InChIInChI=1S/C17H18N6O3S/c1-9-10(15(24)21-16(25)18-9)6-7-14-22-23-17(26-14)27-8-13-19-11-4-2-3-5-12(11)20-13/h2-5,9-10H,6-8H2,1H3,(H,19,20)(H2,18,21,24,25)
InChIKeyUTBDQDSXHHNCHM-UHFFFAOYSA-N
MW386.44 g/mol
LogP2.01
Rot. Bonds6

About 5-[2-[5-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]-6-methyl-1,3-diazinane-2,4-dione

5-[2-[5-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]-6-methyl-1,3-diazinane-2,4-dione (PubChem CID 74912552) has the molecular formula C17H18N6O3S and a molecular weight of 386.44 g/mol. Its IUPAC name is 5-[2-[5-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]-6-methyl-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5-[2-[5-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]-6-methyl-1,3-diazinane-2,4-dione
PubChem CID74912552
Molecular FormulaC17H18N6O3S
Molecular Weight386.44 g/mol
Exact Mass386.12
IUPAC Name5-[2-[5-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]-6-methyl-1,3-diazinane-2,4-dione
SMILESCC1NC(=O)NC(=O)C1CCc1nnc(SCc2nc3ccccc3[nH]2)o1
InChIInChI=1S/C17H18N6O3S/c1-9-10(15(24)21-16(25)18-9)6-7-14-22-23-17(26-14)27-8-13-19-11-4-2-3-5-12(11)20-13/h2-5,9-10H,6-8H2,1H3,(H,19,20)(H2,18,21,24,25)
InChIKeyUTBDQDSXHHNCHM-UHFFFAOYSA-N
XLogP2.01
TPSA125.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[2-[5-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]-6-methyl-1,3-diazinane-2,4-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]-6-methyl-1,3-diazinane-2,4-dione?
The IUPAC name of 5-[2-[5-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]-6-methyl-1,3-diazinane-2,4-dione (CID 74912552) is 5-[2-[5-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]-6-methyl-1,3-diazinane-2,4-dione.
What is the SMILES notation for 5-[2-[5-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]-6-methyl-1,3-diazinane-2,4-dione?
The canonical SMILES for 5-[2-[5-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]-6-methyl-1,3-diazinane-2,4-dione is CC1NC(=O)NC(=O)C1CCc1nnc(SCc2nc3ccccc3[nH]2)o1.
What is the InChIKey of 5-[2-[5-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]-6-methyl-1,3-diazinane-2,4-dione?
The InChIKey is UTBDQDSXHHNCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3S/c1-9-10(15(24)21-16(25)18-9)6-7-14-22-23-17(26-14)27-8-13-19-11-4-2-3-5-12(11)20-13/h2-5,9-10H,6-8H2,1H3,(H,19,20)(H2,18,21,24,25).
What are the key properties of 5-[2-[5-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]-6-methyl-1,3-diazinane-2,4-dione?
5-[2-[5-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]-6-methyl-1,3-diazinane-2,4-dione has a molecular weight of 386.44 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]ethyl]-6-methyl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 74912552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).