2-[4-[(6-bromo-1H-benzimidazol-2-yl)amino]phenyl]-N-(2-thiophen-2-ylethyl)acetamide

C21H19BrN4OS — CID 11958558

IUPAC2-[4-[(6-bromo-1H-benzimidazol-2-yl)amino]phenyl]-N-(2-thiophen-2-ylethyl)acetamide
SMILESO=C(Cc1ccc(Nc2nc3ccc(Br)cc3[nH]2)cc1)NCCc1cccs1
InChIInChI=1S/C21H19BrN4OS/c22-15-5-8-18-19(13-15)26-21(25-18)24-16-6-3-14(4-7-16)12-20(27)23-10-9-17-2-1-11-28-17/h1-8,11,13H,9-10,12H2,(H,23,27)(H2,24,25,26)
InChIKeyWLJPDAIWMWYGQH-UHFFFAOYSA-N
MW455.38 g/mol
LogP5.03
Rot. Bonds7

About 2-[4-[(6-bromo-1H-benzimidazol-2-yl)amino]phenyl]-N-(2-thiophen-2-ylethyl)acetamide

2-[4-[(6-bromo-1H-benzimidazol-2-yl)amino]phenyl]-N-(2-thiophen-2-ylethyl)acetamide (PubChem CID 11958558) has the molecular formula C21H19BrN4OS and a molecular weight of 455.38 g/mol. Its IUPAC name is 2-[4-[(6-bromo-1H-benzimidazol-2-yl)amino]phenyl]-N-(2-thiophen-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[4-[(6-bromo-1H-benzimidazol-2-yl)amino]phenyl]-N-(2-thiophen-2-ylethyl)acetamide
PubChem CID11958558
Molecular FormulaC21H19BrN4OS
Molecular Weight455.38 g/mol
Exact Mass454.05
IUPAC Name2-[4-[(6-bromo-1H-benzimidazol-2-yl)amino]phenyl]-N-(2-thiophen-2-ylethyl)acetamide
SMILESO=C(Cc1ccc(Nc2nc3ccc(Br)cc3[nH]2)cc1)NCCc1cccs1
InChIInChI=1S/C21H19BrN4OS/c22-15-5-8-18-19(13-15)26-21(25-18)24-16-6-3-14(4-7-16)12-20(27)23-10-9-17-2-1-11-28-17/h1-8,11,13H,9-10,12H2,(H,23,27)(H2,24,25,26)
InChIKeyWLJPDAIWMWYGQH-UHFFFAOYSA-N
XLogP5.03
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.38
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-bromo-1H-benzimidazol-2-yl)amino]phenyl]-N-(2-thiophen-2-ylethyl)acetamide?
The IUPAC name of 2-[4-[(6-bromo-1H-benzimidazol-2-yl)amino]phenyl]-N-(2-thiophen-2-ylethyl)acetamide (CID 11958558) is 2-[4-[(6-bromo-1H-benzimidazol-2-yl)amino]phenyl]-N-(2-thiophen-2-ylethyl)acetamide.
What is the SMILES notation for 2-[4-[(6-bromo-1H-benzimidazol-2-yl)amino]phenyl]-N-(2-thiophen-2-ylethyl)acetamide?
The canonical SMILES for 2-[4-[(6-bromo-1H-benzimidazol-2-yl)amino]phenyl]-N-(2-thiophen-2-ylethyl)acetamide is O=C(Cc1ccc(Nc2nc3ccc(Br)cc3[nH]2)cc1)NCCc1cccs1.
What is the InChIKey of 2-[4-[(6-bromo-1H-benzimidazol-2-yl)amino]phenyl]-N-(2-thiophen-2-ylethyl)acetamide?
The InChIKey is WLJPDAIWMWYGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4OS/c22-15-5-8-18-19(13-15)26-21(25-18)24-16-6-3-14(4-7-16)12-20(27)23-10-9-17-2-1-11-28-17/h1-8,11,13H,9-10,12H2,(H,23,27)(H2,24,25,26).
What are the key properties of 2-[4-[(6-bromo-1H-benzimidazol-2-yl)amino]phenyl]-N-(2-thiophen-2-ylethyl)acetamide?
2-[4-[(6-bromo-1H-benzimidazol-2-yl)amino]phenyl]-N-(2-thiophen-2-ylethyl)acetamide has a molecular weight of 455.38 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-bromo-1H-benzimidazol-2-yl)amino]phenyl]-N-(2-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 11958558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).