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

C25H22Cl2N4O2 — CID 71026658

IUPACN-(1,2-benzoxazol-3-yl)-4-[[3-(2,3-dichlorophenyl)phenyl]methyl]piperazine-1-carboxamide
SMILESO=C(Nc1noc2ccccc12)N1CCN(Cc2cccc(-c3cccc(Cl)c3Cl)c2)CC1
InChIInChI=1S/C25H22Cl2N4O2/c26-21-9-4-8-19(23(21)27)18-6-3-5-17(15-18)16-30-11-13-31(14-12-30)25(32)28-24-20-7-1-2-10-22(20)33-29-24/h1-10,15H,11-14,16H2,(H,28,29,32)
InChIKeyFLKSWAZVNVQBPD-UHFFFAOYSA-N
MW481.38 g/mol
LogP6.15
Rot. Bonds4

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

N-(1,2-benzoxazol-3-yl)-4-[[3-(2,3-dichlorophenyl)phenyl]methyl]piperazine-1-carboxamide (PubChem CID 71026658) has the molecular formula C25H22Cl2N4O2 and a molecular weight of 481.38 g/mol. Its IUPAC name is N-(1,2-benzoxazol-3-yl)-4-[[3-(2,3-dichlorophenyl)phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(1,2-benzoxazol-3-yl)-4-[[3-(2,3-dichlorophenyl)phenyl]methyl]piperazine-1-carboxamide
PubChem CID71026658
Molecular FormulaC25H22Cl2N4O2
Molecular Weight481.38 g/mol
Exact Mass480.11
IUPAC NameN-(1,2-benzoxazol-3-yl)-4-[[3-(2,3-dichlorophenyl)phenyl]methyl]piperazine-1-carboxamide
SMILESO=C(Nc1noc2ccccc12)N1CCN(Cc2cccc(-c3cccc(Cl)c3Cl)c2)CC1
InChIInChI=1S/C25H22Cl2N4O2/c26-21-9-4-8-19(23(21)27)18-6-3-5-17(15-18)16-30-11-13-31(14-12-30)25(32)28-24-20-7-1-2-10-22(20)33-29-24/h1-10,15H,11-14,16H2,(H,28,29,32)
InChIKeyFLKSWAZVNVQBPD-UHFFFAOYSA-N
XLogP6.15
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.38
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,2-benzoxazol-3-yl)-4-[[3-(2-bromophenyl)phenyl]methyl]piperazine-1-carboxamide
CID 71026665
N-(1,2-benzoxazol-3-yl)-4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carboxamide
CID 25133439
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-[3-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 87623712
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
N-(1,2-benzoxazol-3-yl)piperazine-1-carboxamide
CID 68724237
benzyl 4-(1,2-benzoxazol-3-ylcarbamoyl)piperazine-1-carboxylate
CID 68780053
N-(2-chlorophenyl)-4-[(3-chlorophenyl)methyl]piperazine-1-carboxamide
CID 6466390
1-[[3-(2-chloro-3-phenylanilino)-1,2-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid
CID 166635628

Frequently Asked Questions

What is the IUPAC name of N-(1,2-benzoxazol-3-yl)-4-[[3-(2,3-dichlorophenyl)phenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of N-(1,2-benzoxazol-3-yl)-4-[[3-(2,3-dichlorophenyl)phenyl]methyl]piperazine-1-carboxamide (CID 71026658) is N-(1,2-benzoxazol-3-yl)-4-[[3-(2,3-dichlorophenyl)phenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(1,2-benzoxazol-3-yl)-4-[[3-(2,3-dichlorophenyl)phenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(1,2-benzoxazol-3-yl)-4-[[3-(2,3-dichlorophenyl)phenyl]methyl]piperazine-1-carboxamide is O=C(Nc1noc2ccccc12)N1CCN(Cc2cccc(-c3cccc(Cl)c3Cl)c2)CC1.
What is the InChIKey of N-(1,2-benzoxazol-3-yl)-4-[[3-(2,3-dichlorophenyl)phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is FLKSWAZVNVQBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N4O2/c26-21-9-4-8-19(23(21)27)18-6-3-5-17(15-18)16-30-11-13-31(14-12-30)25(32)28-24-20-7-1-2-10-22(20)33-29-24/h1-10,15H,11-14,16H2,(H,28,29,32).
What are the key properties of N-(1,2-benzoxazol-3-yl)-4-[[3-(2,3-dichlorophenyl)phenyl]methyl]piperazine-1-carboxamide?
N-(1,2-benzoxazol-3-yl)-4-[[3-(2,3-dichlorophenyl)phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 481.38 g/mol, XLogP of 6.15, 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-(2,3-dichlorophenyl)phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 71026658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).