7-(1H-benzimidazol-2-yl)-3,4,6,6a-tetrahydro-[1,2,3,5]dithiadiazocino[3,4-a]benzimidazol-5-one

C17H15N5OS2 — CID 118571096

IUPAC7-(1H-benzimidazol-2-yl)-3,4,6,6a-tetrahydro-[1,2,3,5]dithiadiazocino[3,4-a]benzimidazol-5-one
SMILESO=C1CCSSN2c3ccccc3N(c3nc4ccccc4[nH]3)C2N1
InChIInChI=1S/C17H15N5OS2/c23-15-9-10-24-25-22-14-8-4-3-7-13(14)21(17(22)20-15)16-18-11-5-1-2-6-12(11)19-16/h1-8,17H,9-10H2,(H,18,19)(H,20,23)
InChIKeyIARSGVPMFQJOGH-UHFFFAOYSA-N
MW369.48 g/mol
LogP3.62
Rot. Bonds1

About 7-(1H-benzimidazol-2-yl)-3,4,6,6a-tetrahydro-[1,2,3,5]dithiadiazocino[3,4-a]benzimidazol-5-one

7-(1H-benzimidazol-2-yl)-3,4,6,6a-tetrahydro-[1,2,3,5]dithiadiazocino[3,4-a]benzimidazol-5-one (PubChem CID 118571096) has the molecular formula C17H15N5OS2 and a molecular weight of 369.48 g/mol. Its IUPAC name is 7-(1H-benzimidazol-2-yl)-3,4,6,6a-tetrahydro-[1,2,3,5]dithiadiazocino[3,4-a]benzimidazol-5-one.

Molecular Properties

Compound Name7-(1H-benzimidazol-2-yl)-3,4,6,6a-tetrahydro-[1,2,3,5]dithiadiazocino[3,4-a]benzimidazol-5-one
PubChem CID118571096
Molecular FormulaC17H15N5OS2
Molecular Weight369.48 g/mol
Exact Mass369.07
IUPAC Name7-(1H-benzimidazol-2-yl)-3,4,6,6a-tetrahydro-[1,2,3,5]dithiadiazocino[3,4-a]benzimidazol-5-one
SMILESO=C1CCSSN2c3ccccc3N(c3nc4ccccc4[nH]3)C2N1
InChIInChI=1S/C17H15N5OS2/c23-15-9-10-24-25-22-14-8-4-3-7-13(14)21(17(22)20-15)16-18-11-5-1-2-6-12(11)19-16/h1-8,17H,9-10H2,(H,18,19)(H,20,23)
InChIKeyIARSGVPMFQJOGH-UHFFFAOYSA-N
XLogP3.62
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid
CID 120963990
[1-(1H-benzimidazol-2-yl)piperidin-4-yl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 20882839
2-[4-(trifluoromethyl)piperidin-1-yl]-1H-benzimidazole
CID 155941941
1-(1H-benzimidazol-2-yl)-4-ethenylpyrrolidin-2-one
CID 168686650
2-[(3S)-3-methylpiperidin-1-yl]-1H-benzimidazole
CID 94217972
2-[4-(methoxymethyl)piperidin-1-yl]-1H-benzimidazole
CID 133410263
[1-(1H-benzimidazol-2-yl)pyrrolidin-2-yl]methanamine
CID 62593155
2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-1H-benzimidazole
CID 128978161
2-(3-phenylpyrrolidin-1-yl)-1H-benzimidazole
CID 133409902
(6R)-1-(1H-benzimidazol-2-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 41387165
2-[4-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]-1H-benzimidazole
CID 75435540
1'-(1H-benzimidazol-2-yl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
CID 146106483

Frequently Asked Questions

What is the IUPAC name of 7-(1H-benzimidazol-2-yl)-3,4,6,6a-tetrahydro-[1,2,3,5]dithiadiazocino[3,4-a]benzimidazol-5-one?
The IUPAC name of 7-(1H-benzimidazol-2-yl)-3,4,6,6a-tetrahydro-[1,2,3,5]dithiadiazocino[3,4-a]benzimidazol-5-one (CID 118571096) is 7-(1H-benzimidazol-2-yl)-3,4,6,6a-tetrahydro-[1,2,3,5]dithiadiazocino[3,4-a]benzimidazol-5-one.
What is the SMILES notation for 7-(1H-benzimidazol-2-yl)-3,4,6,6a-tetrahydro-[1,2,3,5]dithiadiazocino[3,4-a]benzimidazol-5-one?
The canonical SMILES for 7-(1H-benzimidazol-2-yl)-3,4,6,6a-tetrahydro-[1,2,3,5]dithiadiazocino[3,4-a]benzimidazol-5-one is O=C1CCSSN2c3ccccc3N(c3nc4ccccc4[nH]3)C2N1.
What is the InChIKey of 7-(1H-benzimidazol-2-yl)-3,4,6,6a-tetrahydro-[1,2,3,5]dithiadiazocino[3,4-a]benzimidazol-5-one?
The InChIKey is IARSGVPMFQJOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS2/c23-15-9-10-24-25-22-14-8-4-3-7-13(14)21(17(22)20-15)16-18-11-5-1-2-6-12(11)19-16/h1-8,17H,9-10H2,(H,18,19)(H,20,23).
What are the key properties of 7-(1H-benzimidazol-2-yl)-3,4,6,6a-tetrahydro-[1,2,3,5]dithiadiazocino[3,4-a]benzimidazol-5-one?
7-(1H-benzimidazol-2-yl)-3,4,6,6a-tetrahydro-[1,2,3,5]dithiadiazocino[3,4-a]benzimidazol-5-one has a molecular weight of 369.48 g/mol, XLogP of 3.62, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1H-benzimidazol-2-yl)-3,4,6,6a-tetrahydro-[1,2,3,5]dithiadiazocino[3,4-a]benzimidazol-5-one is sourced from PubChem (CID 118571096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).