N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-[4-(piperidin-1-ylmethyl)triazol-1-yl]acetamide

C21H24BrN5O2 — CID 174675810

IUPACN-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-[4-(piperidin-1-ylmethyl)triazol-1-yl]acetamide
SMILESO=C(Cn1cc(CN2CCCCC2)nn1)NCc1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C21H24BrN5O2/c22-17-6-4-16(5-7-17)20-9-8-19(29-20)12-23-21(28)15-27-14-18(24-25-27)13-26-10-2-1-3-11-26/h4-9,14H,1-3,10-13,15H2,(H,23,28)
InChIKeyZFEZWSFXLXAGOA-UHFFFAOYSA-N
MW458.36 g/mol
LogP3.60
Rot. Bonds7

About N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-[4-(piperidin-1-ylmethyl)triazol-1-yl]acetamide

N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-[4-(piperidin-1-ylmethyl)triazol-1-yl]acetamide (PubChem CID 174675810) has the molecular formula C21H24BrN5O2 and a molecular weight of 458.36 g/mol. Its IUPAC name is N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-[4-(piperidin-1-ylmethyl)triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-[4-(piperidin-1-ylmethyl)triazol-1-yl]acetamide
PubChem CID174675810
Molecular FormulaC21H24BrN5O2
Molecular Weight458.36 g/mol
Exact Mass457.11
IUPAC NameN-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-[4-(piperidin-1-ylmethyl)triazol-1-yl]acetamide
SMILESO=C(Cn1cc(CN2CCCCC2)nn1)NCc1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C21H24BrN5O2/c22-17-6-4-16(5-7-17)20-9-8-19(29-20)12-23-21(28)15-27-14-18(24-25-27)13-26-10-2-1-3-11-26/h4-9,14H,1-3,10-13,15H2,(H,23,28)
InChIKeyZFEZWSFXLXAGOA-UHFFFAOYSA-N
XLogP3.60
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-[4-(piperidin-1-ylmethyl)triazol-1-yl]acetamide?
The IUPAC name of N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-[4-(piperidin-1-ylmethyl)triazol-1-yl]acetamide (CID 174675810) is N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-[4-(piperidin-1-ylmethyl)triazol-1-yl]acetamide.
What is the SMILES notation for N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-[4-(piperidin-1-ylmethyl)triazol-1-yl]acetamide?
The canonical SMILES for N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-[4-(piperidin-1-ylmethyl)triazol-1-yl]acetamide is O=C(Cn1cc(CN2CCCCC2)nn1)NCc1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-[4-(piperidin-1-ylmethyl)triazol-1-yl]acetamide?
The InChIKey is ZFEZWSFXLXAGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN5O2/c22-17-6-4-16(5-7-17)20-9-8-19(29-20)12-23-21(28)15-27-14-18(24-25-27)13-26-10-2-1-3-11-26/h4-9,14H,1-3,10-13,15H2,(H,23,28).
What are the key properties of N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-[4-(piperidin-1-ylmethyl)triazol-1-yl]acetamide?
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-[4-(piperidin-1-ylmethyl)triazol-1-yl]acetamide has a molecular weight of 458.36 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-[4-(piperidin-1-ylmethyl)triazol-1-yl]acetamide is sourced from PubChem (CID 174675810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).