2-(2-aminoethyl)-N-(4-anilinosulfanylphenyl)-3H-benzimidazole-5-carboxamide

C22H21N5OS — CID 166899770

IUPAC2-(2-aminoethyl)-N-(4-anilinosulfanylphenyl)-3H-benzimidazole-5-carboxamide
SMILESNCCc1nc2ccc(C(=O)Nc3ccc(SNc4ccccc4)cc3)cc2[nH]1
InChIInChI=1S/C22H21N5OS/c23-13-12-21-25-19-11-6-15(14-20(19)26-21)22(28)24-16-7-9-18(10-8-16)29-27-17-4-2-1-3-5-17/h1-11,14,27H,12-13,23H2,(H,24,28)(H,25,26)
InChIKeyMKJCFGPZTIMPJP-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.44
Rot. Bonds7

About 2-(2-aminoethyl)-N-(4-anilinosulfanylphenyl)-3H-benzimidazole-5-carboxamide

2-(2-aminoethyl)-N-(4-anilinosulfanylphenyl)-3H-benzimidazole-5-carboxamide (PubChem CID 166899770) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-(4-anilinosulfanylphenyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-aminoethyl)-N-(4-anilinosulfanylphenyl)-3H-benzimidazole-5-carboxamide
PubChem CID166899770
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name2-(2-aminoethyl)-N-(4-anilinosulfanylphenyl)-3H-benzimidazole-5-carboxamide
SMILESNCCc1nc2ccc(C(=O)Nc3ccc(SNc4ccccc4)cc3)cc2[nH]1
InChIInChI=1S/C22H21N5OS/c23-13-12-21-25-19-11-6-15(14-20(19)26-21)22(28)24-16-7-9-18(10-8-16)29-27-17-4-2-1-3-5-17/h1-11,14,27H,12-13,23H2,(H,24,28)(H,25,26)
InChIKeyMKJCFGPZTIMPJP-UHFFFAOYSA-N
XLogP4.44
TPSA95.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminoethyl)-N-[4-(phenylsulfamoyl)phenyl]-3H-benzimidazole-5-carboxamide
CID 162521246
4-chloro-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]benzamide
CID 46328956
3-fluoro-4-methyl-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]benzamide
CID 46328987
4-methyl-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]benzamide
CID 46328967
N-(3-methylsulfanylphenyl)-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide
CID 50789523
2-(difluoromethyl)-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-3H-benzimidazole-5-carboxamide
CID 145039648
2-[2-(4-acetamidophenyl)ethyl]-N-(3-bromophenyl)-3H-benzimidazole-5-carboxamide
CID 46335025
N-(4-fluorophenyl)-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide
CID 50789623
N-(3-anilino-3-oxopropyl)-2-(hydroxymethyl)-3H-benzimidazole-5-carboxamide
CID 74240019
4-(aminomethyl)-N-(2-butyl-3H-benzimidazol-5-yl)benzamide
CID 119854404
N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-fluoro-4-methylbenzamide
CID 46290614
2-[2-(4-acetamidophenyl)ethyl]-N-(3-phenylpropyl)-3H-benzimidazole-5-carboxamide
CID 46335013

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-(4-anilinosulfanylphenyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-(2-aminoethyl)-N-(4-anilinosulfanylphenyl)-3H-benzimidazole-5-carboxamide (CID 166899770) is 2-(2-aminoethyl)-N-(4-anilinosulfanylphenyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2-aminoethyl)-N-(4-anilinosulfanylphenyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2-aminoethyl)-N-(4-anilinosulfanylphenyl)-3H-benzimidazole-5-carboxamide is NCCc1nc2ccc(C(=O)Nc3ccc(SNc4ccccc4)cc3)cc2[nH]1.
What is the InChIKey of 2-(2-aminoethyl)-N-(4-anilinosulfanylphenyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is MKJCFGPZTIMPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c23-13-12-21-25-19-11-6-15(14-20(19)26-21)22(28)24-16-7-9-18(10-8-16)29-27-17-4-2-1-3-5-17/h1-11,14,27H,12-13,23H2,(H,24,28)(H,25,26).
What are the key properties of 2-(2-aminoethyl)-N-(4-anilinosulfanylphenyl)-3H-benzimidazole-5-carboxamide?
2-(2-aminoethyl)-N-(4-anilinosulfanylphenyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 403.51 g/mol, XLogP of 4.44, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-N-(4-anilinosulfanylphenyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 166899770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).