1-[2-(1H-imidazol-5-yl)ethyl]-2-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazole

C17H21N5S — CID 56869144

IUPAC1-[2-(1H-imidazol-5-yl)ethyl]-2-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazole
SMILESc1cn(CCc2cnc[nH]2)c(-c2cc(CN3CCCC3)cs2)n1
InChIInChI=1S/C17H21N5S/c1-2-6-21(5-1)11-14-9-16(23-12-14)17-19-4-8-22(17)7-3-15-10-18-13-20-15/h4,8-10,12-13H,1-3,5-7,11H2,(H,18,20)
InChIKeyHQBTYVWGMIOLFK-UHFFFAOYSA-N
MW327.46 g/mol
LogP3.17
Rot. Bonds6

About 1-[2-(1H-imidazol-5-yl)ethyl]-2-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazole

1-[2-(1H-imidazol-5-yl)ethyl]-2-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazole (PubChem CID 56869144) has the molecular formula C17H21N5S and a molecular weight of 327.46 g/mol. Its IUPAC name is 1-[2-(1H-imidazol-5-yl)ethyl]-2-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazole.

Molecular Properties

Compound Name1-[2-(1H-imidazol-5-yl)ethyl]-2-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazole
PubChem CID56869144
Molecular FormulaC17H21N5S
Molecular Weight327.46 g/mol
Exact Mass327.15
IUPAC Name1-[2-(1H-imidazol-5-yl)ethyl]-2-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazole
SMILESc1cn(CCc2cnc[nH]2)c(-c2cc(CN3CCCC3)cs2)n1
InChIInChI=1S/C17H21N5S/c1-2-6-21(5-1)11-14-9-16(23-12-14)17-19-4-8-22(17)7-3-15-10-18-13-20-15/h4,8-10,12-13H,1-3,5-7,11H2,(H,18,20)
InChIKeyHQBTYVWGMIOLFK-UHFFFAOYSA-N
XLogP3.17
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-imidazol-5-yl)ethyl]-2-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazole?
The IUPAC name of 1-[2-(1H-imidazol-5-yl)ethyl]-2-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazole (CID 56869144) is 1-[2-(1H-imidazol-5-yl)ethyl]-2-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazole.
What is the SMILES notation for 1-[2-(1H-imidazol-5-yl)ethyl]-2-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazole?
The canonical SMILES for 1-[2-(1H-imidazol-5-yl)ethyl]-2-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazole is c1cn(CCc2cnc[nH]2)c(-c2cc(CN3CCCC3)cs2)n1.
What is the InChIKey of 1-[2-(1H-imidazol-5-yl)ethyl]-2-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazole?
The InChIKey is HQBTYVWGMIOLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5S/c1-2-6-21(5-1)11-14-9-16(23-12-14)17-19-4-8-22(17)7-3-15-10-18-13-20-15/h4,8-10,12-13H,1-3,5-7,11H2,(H,18,20).
What are the key properties of 1-[2-(1H-imidazol-5-yl)ethyl]-2-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazole?
1-[2-(1H-imidazol-5-yl)ethyl]-2-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazole has a molecular weight of 327.46 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-imidazol-5-yl)ethyl]-2-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]imidazole is sourced from PubChem (CID 56869144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).