[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

C20H24BrN3O2 — CID 19333617

IUPAC[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESCC1CCc2onc(C(=O)N3CCN(Cc4ccccc4Br)CC3)c2C1
InChIInChI=1S/C20H24BrN3O2/c1-14-6-7-18-16(12-14)19(22-26-18)20(25)24-10-8-23(9-11-24)13-15-4-2-3-5-17(15)21/h2-5,14H,6-13H2,1H3
InChIKeyAVKBETHAPJWKMK-UHFFFAOYSA-N
MW418.34 g/mol
LogP3.52
Rot. Bonds3

About [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (PubChem CID 19333617) has the molecular formula C20H24BrN3O2 and a molecular weight of 418.34 g/mol. Its IUPAC name is [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
PubChem CID19333617
Molecular FormulaC20H24BrN3O2
Molecular Weight418.34 g/mol
Exact Mass417.11
IUPAC Name[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESCC1CCc2onc(C(=O)N3CCN(Cc4ccccc4Br)CC3)c2C1
InChIInChI=1S/C20H24BrN3O2/c1-14-6-7-18-16(12-14)19(22-26-18)20(25)24-10-8-23(9-11-24)13-15-4-2-3-5-17(15)21/h2-5,14H,6-13H2,1H3
InChIKeyAVKBETHAPJWKMK-UHFFFAOYSA-N
XLogP3.52
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 19327688
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanone
CID 92706694
[(5S)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 40976018
(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19582948
(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325550
(5S)-N-(2-ethylphenyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 40660400
ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate
CID 782501
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4,5-dibromo-1H-pyrazol-3-yl)methanone
CID 19333492
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1112858
(5R)-N-[(2-methoxyphenyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 29056659
[3-(hydroxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 126469064
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid
CID 17366501

Frequently Asked Questions

What is the IUPAC name of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The IUPAC name of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (CID 19333617) is [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.
What is the SMILES notation for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The canonical SMILES for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is CC1CCc2onc(C(=O)N3CCN(Cc4ccccc4Br)CC3)c2C1.
What is the InChIKey of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The InChIKey is AVKBETHAPJWKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O2/c1-14-6-7-18-16(12-14)19(22-26-18)20(25)24-10-8-23(9-11-24)13-15-4-2-3-5-17(15)21/h2-5,14H,6-13H2,1H3.
What are the key properties of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone has a molecular weight of 418.34 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is sourced from PubChem (CID 19333617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).