N-(1,2-benzoxazol-3-yl)-4-[[3-(2-bromophenyl)phenyl]methyl]piperazine-1-carboxamide

C25H23BrN4O2 — CID 71026665

IUPACN-(1,2-benzoxazol-3-yl)-4-[[3-(2-bromophenyl)phenyl]methyl]piperazine-1-carboxamide
SMILESO=C(Nc1noc2ccccc12)N1CCN(Cc2cccc(-c3ccccc3Br)c2)CC1
InChIInChI=1S/C25H23BrN4O2/c26-22-10-3-1-8-20(22)19-7-5-6-18(16-19)17-29-12-14-30(15-13-29)25(31)27-24-21-9-2-4-11-23(21)32-28-24/h1-11,16H,12-15,17H2,(H,27,28,31)
InChIKeyLHDITNKYBWCXTO-UHFFFAOYSA-N
MW491.39 g/mol
LogP5.61
Rot. Bonds4

About N-(1,2-benzoxazol-3-yl)-4-[[3-(2-bromophenyl)phenyl]methyl]piperazine-1-carboxamide

N-(1,2-benzoxazol-3-yl)-4-[[3-(2-bromophenyl)phenyl]methyl]piperazine-1-carboxamide (PubChem CID 71026665) has the molecular formula C25H23BrN4O2 and a molecular weight of 491.39 g/mol. Its IUPAC name is N-(1,2-benzoxazol-3-yl)-4-[[3-(2-bromophenyl)phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(1,2-benzoxazol-3-yl)-4-[[3-(2-bromophenyl)phenyl]methyl]piperazine-1-carboxamide
PubChem CID71026665
Molecular FormulaC25H23BrN4O2
Molecular Weight491.39 g/mol
Exact Mass490.10
IUPAC NameN-(1,2-benzoxazol-3-yl)-4-[[3-(2-bromophenyl)phenyl]methyl]piperazine-1-carboxamide
SMILESO=C(Nc1noc2ccccc12)N1CCN(Cc2cccc(-c3ccccc3Br)c2)CC1
InChIInChI=1S/C25H23BrN4O2/c26-22-10-3-1-8-20(22)19-7-5-6-18(16-19)17-29-12-14-30(15-13-29)25(31)27-24-21-9-2-4-11-23(21)32-28-24/h1-11,16H,12-15,17H2,(H,27,28,31)
InChIKeyLHDITNKYBWCXTO-UHFFFAOYSA-N
XLogP5.61
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.39
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,2-benzoxazol-3-yl)-4-[[3-(2,3-dichlorophenyl)phenyl]methyl]piperazine-1-carboxamide
CID 71026658
N-(1,2-benzoxazol-3-yl)-4-[(3-cyclopentylphenyl)methyl]piperazine-1-carboxamide
CID 71026723
N-(1,2-benzoxazol-3-yl)-4-[[3-(2-trimethylsilylethynyl)phenyl]methyl]piperazine-1-carboxamide
CID 68725099
N-(1,2-benzoxazol-3-yl)-4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carboxamide
CID 25133439
4-N-(1,2-benzoxazol-3-yl)-1-N-benzylpiperazine-1,4-dicarboxamide
CID 68777853
N-(1,2-benzoxazol-3-yl)-4-[[3-(2-cyclohexylethynyl)phenyl]methyl]piperazine-1-carboxamide
CID 25129699
N-(1,2-benzoxazol-3-yl)-4-(3-phenylpropanoyl)piperazine-1-carboxamide
CID 68779114
benzyl 4-(1,2-benzoxazol-3-ylcarbamoyl)piperazine-1-carboxylate
CID 68780053
N-(1,2-benzoxazol-3-yl)-4-[[3-[3-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 87623712
N-(1,2-benzoxazol-3-yl)piperazine-1-carboxamide
CID 68724237
N-(1,2-benzoxazol-3-yl)-4-(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
CID 68780290
N-(1,2-benzoxazol-3-yl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide
CID 71508673

Frequently Asked Questions

What is the IUPAC name of N-(1,2-benzoxazol-3-yl)-4-[[3-(2-bromophenyl)phenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of N-(1,2-benzoxazol-3-yl)-4-[[3-(2-bromophenyl)phenyl]methyl]piperazine-1-carboxamide (CID 71026665) is N-(1,2-benzoxazol-3-yl)-4-[[3-(2-bromophenyl)phenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(1,2-benzoxazol-3-yl)-4-[[3-(2-bromophenyl)phenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(1,2-benzoxazol-3-yl)-4-[[3-(2-bromophenyl)phenyl]methyl]piperazine-1-carboxamide is O=C(Nc1noc2ccccc12)N1CCN(Cc2cccc(-c3ccccc3Br)c2)CC1.
What is the InChIKey of N-(1,2-benzoxazol-3-yl)-4-[[3-(2-bromophenyl)phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is LHDITNKYBWCXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN4O2/c26-22-10-3-1-8-20(22)19-7-5-6-18(16-19)17-29-12-14-30(15-13-29)25(31)27-24-21-9-2-4-11-23(21)32-28-24/h1-11,16H,12-15,17H2,(H,27,28,31).
What are the key properties of N-(1,2-benzoxazol-3-yl)-4-[[3-(2-bromophenyl)phenyl]methyl]piperazine-1-carboxamide?
N-(1,2-benzoxazol-3-yl)-4-[[3-(2-bromophenyl)phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 491.39 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-benzoxazol-3-yl)-4-[[3-(2-bromophenyl)phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 71026665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).