2-[[4-[3-(4-benzylpiperazin-1-yl)propylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;trihydrochloride

C28H36Cl3N5OS2 — CID 86754202

IUPAC2-[[4-[3-(4-benzylpiperazin-1-yl)propylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;trihydrochloride
SMILESCOc1c(SCCCN2CCN(Cc3ccccc3)CC2)ccnc1CSc1nc2ccccc2[nH]1.Cl.Cl.Cl
InChIInChI=1S/C28H33N5OS2.3ClH/c1-34-27-25(21-36-28-30-23-10-5-6-11-24(23)31-28)29-13-12-26(27)35-19-7-14-32-15-17-33(18-16-32)20-22-8-3-2-4-9-22;;;/h2-6,8-13H,7,14-21H2,1H3,(H,30,31);3*1H
InChIKeyICICBARTWPCBCX-UHFFFAOYSA-N
MW629.12 g/mol
LogP6.82
Rot. Bonds11

About 2-[[4-[3-(4-benzylpiperazin-1-yl)propylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;trihydrochloride

2-[[4-[3-(4-benzylpiperazin-1-yl)propylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;trihydrochloride (PubChem CID 86754202) has the molecular formula C28H36Cl3N5OS2 and a molecular weight of 629.12 g/mol. Its IUPAC name is 2-[[4-[3-(4-benzylpiperazin-1-yl)propylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;trihydrochloride.

Molecular Properties

Compound Name2-[[4-[3-(4-benzylpiperazin-1-yl)propylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;trihydrochloride
PubChem CID86754202
Molecular FormulaC28H36Cl3N5OS2
Molecular Weight629.12 g/mol
Exact Mass627.14
IUPAC Name2-[[4-[3-(4-benzylpiperazin-1-yl)propylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;trihydrochloride
SMILESCOc1c(SCCCN2CCN(Cc3ccccc3)CC2)ccnc1CSc1nc2ccccc2[nH]1.Cl.Cl.Cl
InChIInChI=1S/C28H33N5OS2.3ClH/c1-34-27-25(21-36-28-30-23-10-5-6-11-24(23)31-28)29-13-12-26(27)35-19-7-14-32-15-17-33(18-16-32)20-22-8-3-2-4-9-22;;;/h2-6,8-13H,7,14-21H2,1H3,(H,30,31);3*1H
InChIKeyICICBARTWPCBCX-UHFFFAOYSA-N
XLogP6.82
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.12
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[4-[3-(4-benzylpiperazin-1-yl)propylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;trihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-(3-chloropropylsulfanyl)-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;dihydrochloride
CID 70197194
2-[[3-methoxy-4-(5-phenylpentylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 54467678
2-[[4-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propylsulfanyl]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 67699106
1H-benzimidazole;[3-methoxy-4-[3-(4-phenylpiperazin-1-yl)propylsulfanyl]-2-pyridinyl]methyl thiohypochlorite;dihydrochloride
CID 139767730
2-[[4-(1-benzylpiperidin-4-yl)sulfanyl-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;hydrate;hydrochloride
CID 19963105
2-[[3-methyl-4-(3-pyridin-4-ylsulfanylpropylsulfanyl)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 19075199
2-[[4-[2-(2-chloroethoxy)ethylsulfanyl]-3-methyl-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
CID 139756429
2-[5-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propylsulfanyl]tetrazol-1-yl]acetic acid
CID 19075184
3-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl-(3-hydroxypropyl)amino]propan-1-ol
CID 19963033
2-[[4-[4-(2,4-difluorophenyl)butylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 54300890
ethyl 4-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl-benzylamino]butanoate
CID 19963000
2-(2-piperidin-1-ylethylsulfanyl)-1H-benzimidazole;hydrochloride
CID 126475917

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(4-benzylpiperazin-1-yl)propylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;trihydrochloride?
The IUPAC name of 2-[[4-[3-(4-benzylpiperazin-1-yl)propylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;trihydrochloride (CID 86754202) is 2-[[4-[3-(4-benzylpiperazin-1-yl)propylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;trihydrochloride.
What is the SMILES notation for 2-[[4-[3-(4-benzylpiperazin-1-yl)propylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;trihydrochloride?
The canonical SMILES for 2-[[4-[3-(4-benzylpiperazin-1-yl)propylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;trihydrochloride is COc1c(SCCCN2CCN(Cc3ccccc3)CC2)ccnc1CSc1nc2ccccc2[nH]1.Cl.Cl.Cl.
What is the InChIKey of 2-[[4-[3-(4-benzylpiperazin-1-yl)propylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;trihydrochloride?
The InChIKey is ICICBARTWPCBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5OS2.3ClH/c1-34-27-25(21-36-28-30-23-10-5-6-11-24(23)31-28)29-13-12-26(27)35-19-7-14-32-15-17-33(18-16-32)20-22-8-3-2-4-9-22;;;/h2-6,8-13H,7,14-21H2,1H3,(H,30,31);3*1H.
What are the key properties of 2-[[4-[3-(4-benzylpiperazin-1-yl)propylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;trihydrochloride?
2-[[4-[3-(4-benzylpiperazin-1-yl)propylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;trihydrochloride has a molecular weight of 629.12 g/mol, XLogP of 6.82, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(4-benzylpiperazin-1-yl)propylsulfanyl]-3-methoxy-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;trihydrochloride is sourced from PubChem (CID 86754202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).