3-imidazol-1-yl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine

C17H23N5S — CID 46962093

IUPAC3-imidazol-1-yl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine
SMILESCc1ccc(CN(CCCn2ccnc2)Cc2nc[nH]c2C)s1
InChIInChI=1S/C17H23N5S/c1-14-4-5-16(23-14)10-22(11-17-15(2)19-12-20-17)8-3-7-21-9-6-18-13-21/h4-6,9,12-13H,3,7-8,10-11H2,1-2H3,(H,19,20)
InChIKeyNOBQVZPQSXISPO-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.38
Rot. Bonds8

About 3-imidazol-1-yl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine

3-imidazol-1-yl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine (PubChem CID 46962093) has the molecular formula C17H23N5S and a molecular weight of 329.47 g/mol. Its IUPAC name is 3-imidazol-1-yl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-imidazol-1-yl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine
PubChem CID46962093
Molecular FormulaC17H23N5S
Molecular Weight329.47 g/mol
Exact Mass329.17
IUPAC Name3-imidazol-1-yl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine
SMILESCc1ccc(CN(CCCn2ccnc2)Cc2nc[nH]c2C)s1
InChIInChI=1S/C17H23N5S/c1-14-4-5-16(23-14)10-22(11-17-15(2)19-12-20-17)8-3-7-21-9-6-18-13-21/h4-6,9,12-13H,3,7-8,10-11H2,1-2H3,(H,19,20)
InChIKeyNOBQVZPQSXISPO-UHFFFAOYSA-N
XLogP3.38
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of 3-imidazol-1-yl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine (CID 46962093) is 3-imidazol-1-yl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-imidazol-1-yl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for 3-imidazol-1-yl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine is Cc1ccc(CN(CCCn2ccnc2)Cc2nc[nH]c2C)s1.
What is the InChIKey of 3-imidazol-1-yl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine?
The InChIKey is NOBQVZPQSXISPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5S/c1-14-4-5-16(23-14)10-22(11-17-15(2)19-12-20-17)8-3-7-21-9-6-18-13-21/h4-6,9,12-13H,3,7-8,10-11H2,1-2H3,(H,19,20).
What are the key properties of 3-imidazol-1-yl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine?
3-imidazol-1-yl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine has a molecular weight of 329.47 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 46962093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).