2H-Benzimidazol-2-one, 1-(3-(4-(10,11-dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-1-piperazinyl)propyl)-1,3-dihydro-,dihydrochloride

HCID 3078624

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Basic information

CAS: 121984-78-9
Standard SMILES: CSc1ccc2c(c1)C(N1CCN(CCCn3c(=O)[nH]c4ccccc43)CC1)Cc1ccccc1S2.Cl.Cl
InChIKey: YNEQDRITOZMKAT-UHFFFAOYSA-N
Molecular formula: C29H34Cl2N4OS2
Average molar mass: 589.6 g/mol
Monoisotopic mass: 588.1551095

Names & identifiers

Preferred name: 2H-Benzimidazol-2-one, 1-(3-(4-(10,11-dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-1-piperazinyl)propyl)-1,3-dihydro-,dihydrochloride
IUPAC: 3-[3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one;dihydrochloride

Names & synonyms

121984-78-92H-Benzimidazol-2-one, 1-(3-(4-(10,11-dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-1-piperazinyl)propyl)-1,3-dihydro-,dihydrochlorideRefChem:268555DTXSID209240371-(3-{4-[8-(Methylsulfanyl)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazin-1-yl}propyl)-1H-1,3-benzimidazol-2-ol--hydrogen chloride (1/2)1-(3-{4-[8-(Methylsulfanyl)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazin-1-yl}propyl)-1H-benzimidazol-2-ol--hydrogen chloride (1/2)

Database identifiers

CAS: 121984-78-9
PubChem CID: 3078624
DTXSID: DTXSID20924037

Properties

Computed structural properties

Topological polar surface area: 89.4 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 38
Formal charge: 0
Complexity: 747

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