1-(3H-benzimidazol-5-yl)-2-[4-[5-(ethoxymethyl)thiophen-3-yl]-2,3-difluorophenyl]ethane-1,2-diamine

C22H22F2N4OS — CID 146422762

IUPAC1-(3H-benzimidazol-5-yl)-2-[4-[5-(ethoxymethyl)thiophen-3-yl]-2,3-difluorophenyl]ethane-1,2-diamine
SMILESCCOCc1cc(-c2ccc(C(N)C(N)c3ccc4nc[nH]c4c3)c(F)c2F)cs1
InChIInChI=1S/C22H22F2N4OS/c1-2-29-9-14-7-13(10-30-14)15-4-5-16(20(24)19(15)23)22(26)21(25)12-3-6-17-18(8-12)28-11-27-17/h3-8,10-11,21-22H,2,9,25-26H2,1H3,(H,27,28)
InChIKeyCHLIPFDMGDCWLR-UHFFFAOYSA-N
MW428.51 g/mol
LogP4.81
Rot. Bonds7

About 1-(3H-benzimidazol-5-yl)-2-[4-[5-(ethoxymethyl)thiophen-3-yl]-2,3-difluorophenyl]ethane-1,2-diamine

1-(3H-benzimidazol-5-yl)-2-[4-[5-(ethoxymethyl)thiophen-3-yl]-2,3-difluorophenyl]ethane-1,2-diamine (PubChem CID 146422762) has the molecular formula C22H22F2N4OS and a molecular weight of 428.51 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-2-[4-[5-(ethoxymethyl)thiophen-3-yl]-2,3-difluorophenyl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-2-[4-[5-(ethoxymethyl)thiophen-3-yl]-2,3-difluorophenyl]ethane-1,2-diamine
PubChem CID146422762
Molecular FormulaC22H22F2N4OS
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name1-(3H-benzimidazol-5-yl)-2-[4-[5-(ethoxymethyl)thiophen-3-yl]-2,3-difluorophenyl]ethane-1,2-diamine
SMILESCCOCc1cc(-c2ccc(C(N)C(N)c3ccc4nc[nH]c4c3)c(F)c2F)cs1
InChIInChI=1S/C22H22F2N4OS/c1-2-29-9-14-7-13(10-30-14)15-4-5-16(20(24)19(15)23)22(26)21(25)12-3-6-17-18(8-12)28-11-27-17/h3-8,10-11,21-22H,2,9,25-26H2,1H3,(H,27,28)
InChIKeyCHLIPFDMGDCWLR-UHFFFAOYSA-N
XLogP4.81
TPSA89.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 54.81
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)-2-[4-[5-(ethoxymethyl)thiophen-3-yl]-2,3-difluorophenyl]ethane-1,2-diamine?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-2-[4-[5-(ethoxymethyl)thiophen-3-yl]-2,3-difluorophenyl]ethane-1,2-diamine (CID 146422762) is 1-(3H-benzimidazol-5-yl)-2-[4-[5-(ethoxymethyl)thiophen-3-yl]-2,3-difluorophenyl]ethane-1,2-diamine.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-2-[4-[5-(ethoxymethyl)thiophen-3-yl]-2,3-difluorophenyl]ethane-1,2-diamine?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-2-[4-[5-(ethoxymethyl)thiophen-3-yl]-2,3-difluorophenyl]ethane-1,2-diamine is CCOCc1cc(-c2ccc(C(N)C(N)c3ccc4nc[nH]c4c3)c(F)c2F)cs1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-2-[4-[5-(ethoxymethyl)thiophen-3-yl]-2,3-difluorophenyl]ethane-1,2-diamine?
The InChIKey is CHLIPFDMGDCWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4OS/c1-2-29-9-14-7-13(10-30-14)15-4-5-16(20(24)19(15)23)22(26)21(25)12-3-6-17-18(8-12)28-11-27-17/h3-8,10-11,21-22H,2,9,25-26H2,1H3,(H,27,28).
What are the key properties of 1-(3H-benzimidazol-5-yl)-2-[4-[5-(ethoxymethyl)thiophen-3-yl]-2,3-difluorophenyl]ethane-1,2-diamine?
1-(3H-benzimidazol-5-yl)-2-[4-[5-(ethoxymethyl)thiophen-3-yl]-2,3-difluorophenyl]ethane-1,2-diamine has a molecular weight of 428.51 g/mol, XLogP of 4.81, 7 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-[4-[5-(ethoxymethyl)thiophen-3-yl]-2,3-difluorophenyl]ethane-1,2-diamine is sourced from PubChem (CID 146422762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).