3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)propanamide

C21H22N6OS2 — CID 112809730

IUPAC3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)propanamide
SMILESO=C(CCn1c(-c2cccs2)n[nH]c1=S)Nc1ccc2c(c1)nc1n2CCCCC1
InChIInChI=1S/C21H22N6OS2/c28-19(9-11-27-20(24-25-21(27)29)17-5-4-12-30-17)22-14-7-8-16-15(13-14)23-18-6-2-1-3-10-26(16)18/h4-5,7-8,12-13H,1-3,6,9-11H2,(H,22,28)(H,25,29)
InChIKeyOZPXLSFIHWGMIF-UHFFFAOYSA-N
MW438.58 g/mol
LogP4.77
Rot. Bonds5

About 3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)propanamide

3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)propanamide (PubChem CID 112809730) has the molecular formula C21H22N6OS2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)propanamide.

Molecular Properties

Compound Name3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)propanamide
PubChem CID112809730
Molecular FormulaC21H22N6OS2
Molecular Weight438.58 g/mol
Exact Mass438.13
IUPAC Name3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)propanamide
SMILESO=C(CCn1c(-c2cccs2)n[nH]c1=S)Nc1ccc2c(c1)nc1n2CCCCC1
InChIInChI=1S/C21H22N6OS2/c28-19(9-11-27-20(24-25-21(27)29)17-5-4-12-30-17)22-14-7-8-16-15(13-14)23-18-6-2-1-3-10-26(16)18/h4-5,7-8,12-13H,1-3,6,9-11H2,(H,22,28)(H,25,29)
InChIKeyOZPXLSFIHWGMIF-UHFFFAOYSA-N
XLogP4.77
TPSA80.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)propanamide with MolForge

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Related Compounds

N-(4-ethylphenyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 16573371
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 37040872
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CID 32949771
2-methylsulfanyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide
CID 17434505
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CID 34288974
2-(methylamino)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)acetamide;hydrochloride
CID 120703565
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CID 55855049
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CID 52719541
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CID 18121181

Frequently Asked Questions

What is the IUPAC name of 3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)propanamide?
The IUPAC name of 3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)propanamide (CID 112809730) is 3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)propanamide.
What is the SMILES notation for 3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)propanamide?
The canonical SMILES for 3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)propanamide is O=C(CCn1c(-c2cccs2)n[nH]c1=S)Nc1ccc2c(c1)nc1n2CCCCC1.
What is the InChIKey of 3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)propanamide?
The InChIKey is OZPXLSFIHWGMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS2/c28-19(9-11-27-20(24-25-21(27)29)17-5-4-12-30-17)22-14-7-8-16-15(13-14)23-18-6-2-1-3-10-26(16)18/h4-5,7-8,12-13H,1-3,6,9-11H2,(H,22,28)(H,25,29).
What are the key properties of 3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)propanamide?
3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)propanamide has a molecular weight of 438.58 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)propanamide is sourced from PubChem (CID 112809730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).