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

C22H22F2N4OS — CID 146425465

IUPAC(1S)-1-(3H-benzimidazol-5-yl)-1-[4-[5-(ethoxymethyl)thiophen-3-yl]-2,3-difluorophenyl]ethane-1,2-diamine
SMILESCCOCc1cc(-c2ccc([C@](N)(CN)c3ccc4nc[nH]c4c3)c(F)c2F)cs1
InChIInChI=1S/C22H22F2N4OS/c1-2-29-9-15-7-13(10-30-15)16-4-5-17(21(24)20(16)23)22(26,11-25)14-3-6-18-19(8-14)28-12-27-18/h3-8,10,12H,2,9,11,25-26H2,1H3,(H,27,28)/t22-/m0/s1
InChIKeyVDZMYVPYTMRUMM-QFIPXVFZSA-N
MW428.51 g/mol
LogP4.27
Rot. Bonds7

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

(1S)-1-(3H-benzimidazol-5-yl)-1-[4-[5-(ethoxymethyl)thiophen-3-yl]-2,3-difluorophenyl]ethane-1,2-diamine (PubChem CID 146425465) has the molecular formula C22H22F2N4OS and a molecular weight of 428.51 g/mol. Its IUPAC name is (1S)-1-(3H-benzimidazol-5-yl)-1-[4-[5-(ethoxymethyl)thiophen-3-yl]-2,3-difluorophenyl]ethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-1-(3H-benzimidazol-5-yl)-1-[4-[5-(ethoxymethyl)thiophen-3-yl]-2,3-difluorophenyl]ethane-1,2-diamine
PubChem CID146425465
Molecular FormulaC22H22F2N4OS
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name(1S)-1-(3H-benzimidazol-5-yl)-1-[4-[5-(ethoxymethyl)thiophen-3-yl]-2,3-difluorophenyl]ethane-1,2-diamine
SMILESCCOCc1cc(-c2ccc([C@](N)(CN)c3ccc4nc[nH]c4c3)c(F)c2F)cs1
InChIInChI=1S/C22H22F2N4OS/c1-2-29-9-15-7-13(10-30-15)16-4-5-17(21(24)20(16)23)22(26,11-25)14-3-6-18-19(8-14)28-12-27-18/h3-8,10,12H,2,9,11,25-26H2,1H3,(H,27,28)/t22-/m0/s1
InChIKeyVDZMYVPYTMRUMM-QFIPXVFZSA-N
XLogP4.27
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 ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3H-benzimidazol-5-yl)-1-[4-[5-(ethoxymethyl)thiophen-3-yl]-2,3-difluorophenyl]ethane-1,2-diamine?
The IUPAC name of (1S)-1-(3H-benzimidazol-5-yl)-1-[4-[5-(ethoxymethyl)thiophen-3-yl]-2,3-difluorophenyl]ethane-1,2-diamine (CID 146425465) is (1S)-1-(3H-benzimidazol-5-yl)-1-[4-[5-(ethoxymethyl)thiophen-3-yl]-2,3-difluorophenyl]ethane-1,2-diamine.
What is the SMILES notation for (1S)-1-(3H-benzimidazol-5-yl)-1-[4-[5-(ethoxymethyl)thiophen-3-yl]-2,3-difluorophenyl]ethane-1,2-diamine?
The canonical SMILES for (1S)-1-(3H-benzimidazol-5-yl)-1-[4-[5-(ethoxymethyl)thiophen-3-yl]-2,3-difluorophenyl]ethane-1,2-diamine is CCOCc1cc(-c2ccc([C@](N)(CN)c3ccc4nc[nH]c4c3)c(F)c2F)cs1.
What is the InChIKey of (1S)-1-(3H-benzimidazol-5-yl)-1-[4-[5-(ethoxymethyl)thiophen-3-yl]-2,3-difluorophenyl]ethane-1,2-diamine?
The InChIKey is VDZMYVPYTMRUMM-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H22F2N4OS/c1-2-29-9-15-7-13(10-30-15)16-4-5-17(21(24)20(16)23)22(26,11-25)14-3-6-18-19(8-14)28-12-27-18/h3-8,10,12H,2,9,11,25-26H2,1H3,(H,27,28)/t22-/m0/s1.
What are the key properties of (1S)-1-(3H-benzimidazol-5-yl)-1-[4-[5-(ethoxymethyl)thiophen-3-yl]-2,3-difluorophenyl]ethane-1,2-diamine?
(1S)-1-(3H-benzimidazol-5-yl)-1-[4-[5-(ethoxymethyl)thiophen-3-yl]-2,3-difluorophenyl]ethane-1,2-diamine has a molecular weight of 428.51 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3H-benzimidazol-5-yl)-1-[4-[5-(ethoxymethyl)thiophen-3-yl]-2,3-difluorophenyl]ethane-1,2-diamine is sourced from PubChem (CID 146425465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).