[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(5-bromofuran-2-yl)methanone

C20H19BrN6O2 — CID 3583911

IUPAC[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(5-bromofuran-2-yl)methanone
SMILESO=C(c1ccc(Br)o1)N1CCC(c2nccn2Cn2nnc3ccccc32)CC1
InChIInChI=1S/C20H19BrN6O2/c21-18-6-5-17(29-18)20(28)25-10-7-14(8-11-25)19-22-9-12-26(19)13-27-16-4-2-1-3-15(16)23-24-27/h1-6,9,12,14H,7-8,10-11,13H2
InChIKeyNKLNAVYRZAFAPA-UHFFFAOYSA-N
MW455.32 g/mol
LogP3.51
Rot. Bonds4

About [4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(5-bromofuran-2-yl)methanone

[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(5-bromofuran-2-yl)methanone (PubChem CID 3583911) has the molecular formula C20H19BrN6O2 and a molecular weight of 455.32 g/mol. Its IUPAC name is [4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(5-bromofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(5-bromofuran-2-yl)methanone
PubChem CID3583911
Molecular FormulaC20H19BrN6O2
Molecular Weight455.32 g/mol
Exact Mass454.08
IUPAC Name[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(5-bromofuran-2-yl)methanone
SMILESO=C(c1ccc(Br)o1)N1CCC(c2nccn2Cn2nnc3ccccc32)CC1
InChIInChI=1S/C20H19BrN6O2/c21-18-6-5-17(29-18)20(28)25-10-7-14(8-11-25)19-22-9-12-26(19)13-27-16-4-2-1-3-15(16)23-24-27/h1-6,9,12,14H,7-8,10-11,13H2
InChIKeyNKLNAVYRZAFAPA-UHFFFAOYSA-N
XLogP3.51
TPSA81.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.32
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 3792150
[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 4990986
[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 3773176
[4-[1-[(1-benzylimidazol-2-yl)methyl]imidazol-2-yl]piperidin-1-yl]-(5-bromofuran-2-yl)methanone
CID 3474945
[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-[1-(4-chlorophenyl)cyclopropyl]methanone
CID 3685428
[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(5-chloro-4-methoxythiophen-3-yl)methanone
CID 3776186
1-[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 3603099
N-[1-[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-3-(2-fluorophenyl)-1-oxopropan-2-yl]acetamide
CID 3350217
1-[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-2-[(3-nitrophenyl)methylidene]butan-1-one
CID 3765831
2-(benzotriazol-1-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
CID 46958886
(5-bromofuran-2-yl)-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]methanone
CID 90493421
[4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl]-(5-methoxyfuran-2-yl)methanone
CID 72884432

Frequently Asked Questions

What is the IUPAC name of [4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(5-bromofuran-2-yl)methanone?
The IUPAC name of [4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(5-bromofuran-2-yl)methanone (CID 3583911) is [4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(5-bromofuran-2-yl)methanone.
What is the SMILES notation for [4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(5-bromofuran-2-yl)methanone?
The canonical SMILES for [4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(5-bromofuran-2-yl)methanone is O=C(c1ccc(Br)o1)N1CCC(c2nccn2Cn2nnc3ccccc32)CC1.
What is the InChIKey of [4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(5-bromofuran-2-yl)methanone?
The InChIKey is NKLNAVYRZAFAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN6O2/c21-18-6-5-17(29-18)20(28)25-10-7-14(8-11-25)19-22-9-12-26(19)13-27-16-4-2-1-3-15(16)23-24-27/h1-6,9,12,14H,7-8,10-11,13H2.
What are the key properties of [4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(5-bromofuran-2-yl)methanone?
[4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(5-bromofuran-2-yl)methanone has a molecular weight of 455.32 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(benzotriazol-1-ylmethyl)imidazol-2-yl]piperidin-1-yl]-(5-bromofuran-2-yl)methanone is sourced from PubChem (CID 3583911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).