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

C20H23BrN6O2 — CID 141318981

IUPACN-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-[4-(piperazin-1-ylmethyl)triazol-1-yl]acetamide
SMILESO=C(Cn1cc(CN2CCNCC2)nn1)NCc1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C20H23BrN6O2/c21-16-3-1-15(2-4-16)19-6-5-18(29-19)11-23-20(28)14-27-13-17(24-25-27)12-26-9-7-22-8-10-26/h1-6,13,22H,7-12,14H2,(H,23,28)
InChIKeyRGODKNBVGQYPSS-UHFFFAOYSA-N
MW459.35 g/mol
LogP2.02
Rot. Bonds7

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

N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-[4-(piperazin-1-ylmethyl)triazol-1-yl]acetamide (PubChem CID 141318981) has the molecular formula C20H23BrN6O2 and a molecular weight of 459.35 g/mol. Its IUPAC name is N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-[4-(piperazin-1-ylmethyl)triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-[4-(piperazin-1-ylmethyl)triazol-1-yl]acetamide
PubChem CID141318981
Molecular FormulaC20H23BrN6O2
Molecular Weight459.35 g/mol
Exact Mass458.11
IUPAC NameN-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-[4-(piperazin-1-ylmethyl)triazol-1-yl]acetamide
SMILESO=C(Cn1cc(CN2CCNCC2)nn1)NCc1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C20H23BrN6O2/c21-16-3-1-15(2-4-16)19-6-5-18(29-19)11-23-20(28)14-27-13-17(24-25-27)12-26-9-7-22-8-10-26/h1-6,13,22H,7-12,14H2,(H,23,28)
InChIKeyRGODKNBVGQYPSS-UHFFFAOYSA-N
XLogP2.02
TPSA88.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.35
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-[4-(piperazin-1-ylmethyl)triazol-1-yl]acetamide?
The IUPAC name of N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-[4-(piperazin-1-ylmethyl)triazol-1-yl]acetamide (CID 141318981) is N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-[4-(piperazin-1-ylmethyl)triazol-1-yl]acetamide.
What is the SMILES notation for N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-[4-(piperazin-1-ylmethyl)triazol-1-yl]acetamide?
The canonical SMILES for N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-[4-(piperazin-1-ylmethyl)triazol-1-yl]acetamide is O=C(Cn1cc(CN2CCNCC2)nn1)NCc1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-[4-(piperazin-1-ylmethyl)triazol-1-yl]acetamide?
The InChIKey is RGODKNBVGQYPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN6O2/c21-16-3-1-15(2-4-16)19-6-5-18(29-19)11-23-20(28)14-27-13-17(24-25-27)12-26-9-7-22-8-10-26/h1-6,13,22H,7-12,14H2,(H,23,28).
What are the key properties of N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-[4-(piperazin-1-ylmethyl)triazol-1-yl]acetamide?
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-[4-(piperazin-1-ylmethyl)triazol-1-yl]acetamide has a molecular weight of 459.35 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-[4-(piperazin-1-ylmethyl)triazol-1-yl]acetamide is sourced from PubChem (CID 141318981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).