1-(3H-benzimidazol-5-yl)-2-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine

C21H20F2N4OS — CID 146422786

About 1-(3H-benzimidazol-5-yl)-2-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine

1-(3H-benzimidazol-5-yl)-2-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine (PubChem CID 146422786) has the molecular formula C21H20F2N4OS and a molecular weight of 414.48 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-2-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: 1-(3H-benzimidazol-5-yl)-2-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine
• PubChem CID: 146422786
• Molecular Formula: C21H20F2N4OS
• Molecular Weight: 414.48 g/mol
• Exact Mass: 414.13
• IUPAC Name: 1-(3H-benzimidazol-5-yl)-2-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine
• SMILES: COCc1cc(-c2ccc(C(N)C(N)c3ccc4nc[nH]c4c3)c(F)c2F)cs1
• InChI: InChI=1S/C21H20F2N4OS/c1-28-8-13-6-12(9-29-13)14-3-4-15(19(23)18(14)22)21(25)20(24)11-2-5-16-17(7-11)27-10-26-16/h2-7,9-10,20-21H,8,24-25H2,1H3,(H,26,27)
• InChIKey: LACMMDUGCUJGNJ-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 89.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.48
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-2-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine?

The IUPAC name of 1-(3H-benzimidazol-5-yl)-2-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine (CID 146422786) is 1-(3H-benzimidazol-5-yl)-2-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine.

What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-2-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine?

The canonical SMILES for 1-(3H-benzimidazol-5-yl)-2-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine is COCc1cc(-c2ccc(C(N)C(N)c3ccc4nc[nH]c4c3)c(F)c2F)cs1.

What is the InChIKey of 1-(3H-benzimidazol-5-yl)-2-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine?

The InChIKey is LACMMDUGCUJGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4OS/c1-28-8-13-6-12(9-29-13)14-3-4-15(19(23)18(14)22)21(25)20(24)11-2-5-16-17(7-11)27-10-26-16/h2-7,9-10,20-21H,8,24-25H2,1H3,(H,26,27).

What are the key properties of 1-(3H-benzimidazol-5-yl)-2-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine?

1-(3H-benzimidazol-5-yl)-2-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine has a molecular weight of 414.48 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3H-benzimidazol-5-yl)-2-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine is sourced from PubChem (CID 146422786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).