N'-[2-[(4-ethoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride

C27H33Cl2N5OS — CID 62706597

IUPACN'-[2-[(4-ethoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride
SMILESCCOc1ccc(Cc2nc3cc(/N=C(\N)c4cccs4)ccc3n2C2CCN(C)CC2)cc1.Cl.Cl
InChIInChI=1S/C27H31N5OS.2ClH/c1-3-33-22-9-6-19(7-10-22)17-26-30-23-18-20(29-27(28)25-5-4-16-34-25)8-11-24(23)32(26)21-12-14-31(2)15-13-21;;/h4-11,16,18,21H,3,12-15,17H2,1-2H3,(H2,28,29);2*1H
InChIKeyQATGVQIXOCXROG-UHFFFAOYSA-N
MW546.57 g/mol
LogP6.23
Rot. Bonds7

About N'-[2-[(4-ethoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride

N'-[2-[(4-ethoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride (PubChem CID 62706597) has the molecular formula C27H33Cl2N5OS and a molecular weight of 546.57 g/mol. Its IUPAC name is N'-[2-[(4-ethoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-[2-[(4-ethoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride
PubChem CID62706597
Molecular FormulaC27H33Cl2N5OS
Molecular Weight546.57 g/mol
Exact Mass545.18
IUPAC NameN'-[2-[(4-ethoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride
SMILESCCOc1ccc(Cc2nc3cc(/N=C(\N)c4cccs4)ccc3n2C2CCN(C)CC2)cc1.Cl.Cl
InChIInChI=1S/C27H31N5OS.2ClH/c1-3-33-22-9-6-19(7-10-22)17-26-30-23-18-20(29-27(28)25-5-4-16-34-25)8-11-24(23)32(26)21-12-14-31(2)15-13-21;;/h4-11,16,18,21H,3,12-15,17H2,1-2H3,(H2,28,29);2*1H
InChIKeyQATGVQIXOCXROG-UHFFFAOYSA-N
XLogP6.23
TPSA68.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.57
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[(4-ethoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride?
The IUPAC name of N'-[2-[(4-ethoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride (CID 62706597) is N'-[2-[(4-ethoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride.
What is the SMILES notation for N'-[2-[(4-ethoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride?
The canonical SMILES for N'-[2-[(4-ethoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride is CCOc1ccc(Cc2nc3cc(/N=C(\N)c4cccs4)ccc3n2C2CCN(C)CC2)cc1.Cl.Cl.
What is the InChIKey of N'-[2-[(4-ethoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride?
The InChIKey is QATGVQIXOCXROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5OS.2ClH/c1-3-33-22-9-6-19(7-10-22)17-26-30-23-18-20(29-27(28)25-5-4-16-34-25)8-11-24(23)32(26)21-12-14-31(2)15-13-21;;/h4-11,16,18,21H,3,12-15,17H2,1-2H3,(H2,28,29);2*1H.
What are the key properties of N'-[2-[(4-ethoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride?
N'-[2-[(4-ethoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride has a molecular weight of 546.57 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(4-ethoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)benzimidazol-5-yl]thiophene-2-carboximidamide;dihydrochloride is sourced from PubChem (CID 62706597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).