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

C21H20F2N4OS — CID 146422784

IUPAC1-(3H-benzimidazol-5-yl)-1-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine
SMILESCOCc1cc(-c2ccc(C(N)(CN)c3ccc4nc[nH]c4c3)c(F)c2F)cs1
InChIInChI=1S/C21H20F2N4OS/c1-28-8-14-6-12(9-29-14)15-3-4-16(20(23)19(15)22)21(25,10-24)13-2-5-17-18(7-13)27-11-26-17/h2-7,9,11H,8,10,24-25H2,1H3,(H,26,27)
InChIKeyJLLCIDDJFDUXOM-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.88
Rot. Bonds6

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

1-(3H-benzimidazol-5-yl)-1-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine (PubChem CID 146422784) has the molecular formula C21H20F2N4OS and a molecular weight of 414.48 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-1-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-1-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine
PubChem CID146422784
Molecular FormulaC21H20F2N4OS
Molecular Weight414.48 g/mol
Exact Mass414.13
IUPAC Name1-(3H-benzimidazol-5-yl)-1-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine
SMILESCOCc1cc(-c2ccc(C(N)(CN)c3ccc4nc[nH]c4c3)c(F)c2F)cs1
InChIInChI=1S/C21H20F2N4OS/c1-28-8-14-6-12(9-29-14)15-3-4-16(20(23)19(15)22)21(25,10-24)13-2-5-17-18(7-13)27-11-26-17/h2-7,9,11H,8,10,24-25H2,1H3,(H,26,27)
InChIKeyJLLCIDDJFDUXOM-UHFFFAOYSA-N
XLogP3.88
TPSA89.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-1-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-1-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine (CID 146422784) is 1-(3H-benzimidazol-5-yl)-1-[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)-1-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-1-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine is COCc1cc(-c2ccc(C(N)(CN)c3ccc4nc[nH]c4c3)c(F)c2F)cs1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-1-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine?
The InChIKey is JLLCIDDJFDUXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4OS/c1-28-8-14-6-12(9-29-14)15-3-4-16(20(23)19(15)22)21(25,10-24)13-2-5-17-18(7-13)27-11-26-17/h2-7,9,11H,8,10,24-25H2,1H3,(H,26,27).
What are the key properties of 1-(3H-benzimidazol-5-yl)-1-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine?
1-(3H-benzimidazol-5-yl)-1-[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 3.88, 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)-1-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]ethane-1,2-diamine is sourced from PubChem (CID 146422784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).