N-[(5-ethylfuran-2-yl)methyl]-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

C25H33N3O8S — CID 118747389

IUPACN-[(5-ethylfuran-2-yl)methyl]-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCc1ccc(CN(CCCn2ccnc2)Cc2ccc(C)s2)o1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C19H25N3OS.C6H8O7/c1-3-17-6-7-18(23-17)13-22(14-19-8-5-16(2)24-19)11-4-10-21-12-9-20-15-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-9,12,15H,3-4,10-11,13-14H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyREEJFLSCBZYMFN-UHFFFAOYSA-N
MW535.62 g/mol
LogP3.25
Rot. Bonds14

About N-[(5-ethylfuran-2-yl)methyl]-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

N-[(5-ethylfuran-2-yl)methyl]-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 118747389) has the molecular formula C25H33N3O8S and a molecular weight of 535.62 g/mol. Its IUPAC name is N-[(5-ethylfuran-2-yl)methyl]-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN-[(5-ethylfuran-2-yl)methyl]-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID118747389
Molecular FormulaC25H33N3O8S
Molecular Weight535.62 g/mol
Exact Mass535.20
IUPAC NameN-[(5-ethylfuran-2-yl)methyl]-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCc1ccc(CN(CCCn2ccnc2)Cc2ccc(C)s2)o1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C19H25N3OS.C6H8O7/c1-3-17-6-7-18(23-17)13-22(14-19-8-5-16(2)24-19)11-4-10-21-12-9-20-15-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-9,12,15H,3-4,10-11,13-14H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyREEJFLSCBZYMFN-UHFFFAOYSA-N
XLogP3.25
TPSA166.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.62
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(5-ethylfuran-2-yl)methyl]-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N-[(5-ethylfuran-2-yl)methyl]-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 118747389) is N-[(5-ethylfuran-2-yl)methyl]-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N-[(5-ethylfuran-2-yl)methyl]-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N-[(5-ethylfuran-2-yl)methyl]-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is CCc1ccc(CN(CCCn2ccnc2)Cc2ccc(C)s2)o1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N-[(5-ethylfuran-2-yl)methyl]-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is REEJFLSCBZYMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS.C6H8O7/c1-3-17-6-7-18(23-17)13-22(14-19-8-5-16(2)24-19)11-4-10-21-12-9-20-15-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-9,12,15H,3-4,10-11,13-14H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of N-[(5-ethylfuran-2-yl)methyl]-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
N-[(5-ethylfuran-2-yl)methyl]-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 535.62 g/mol, XLogP of 3.25, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethylfuran-2-yl)methyl]-3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 118747389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).