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

C24H28N4O2Si — CID 68725099

IUPACN-(1,2-benzoxazol-3-yl)-4-[[3-(2-trimethylsilylethynyl)phenyl]methyl]piperazine-1-carboxamide
SMILESC[Si](C)(C)C#Cc1cccc(CN2CCN(C(=O)Nc3noc4ccccc34)CC2)c1
InChIInChI=1S/C24H28N4O2Si/c1-31(2,3)16-11-19-7-6-8-20(17-19)18-27-12-14-28(15-13-27)24(29)25-23-21-9-4-5-10-22(21)30-26-23/h4-10,17H,12-15,18H2,1-3H3,(H,25,26,29)
InChIKeyVCPGKKAYOWTWED-UHFFFAOYSA-N
MW432.60 g/mol
LogP4.41
Rot. Bonds3

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

N-(1,2-benzoxazol-3-yl)-4-[[3-(2-trimethylsilylethynyl)phenyl]methyl]piperazine-1-carboxamide (PubChem CID 68725099) has the molecular formula C24H28N4O2Si and a molecular weight of 432.60 g/mol. Its IUPAC name is N-(1,2-benzoxazol-3-yl)-4-[[3-(2-trimethylsilylethynyl)phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(1,2-benzoxazol-3-yl)-4-[[3-(2-trimethylsilylethynyl)phenyl]methyl]piperazine-1-carboxamide
PubChem CID68725099
Molecular FormulaC24H28N4O2Si
Molecular Weight432.60 g/mol
Exact Mass432.20
IUPAC NameN-(1,2-benzoxazol-3-yl)-4-[[3-(2-trimethylsilylethynyl)phenyl]methyl]piperazine-1-carboxamide
SMILESC[Si](C)(C)C#Cc1cccc(CN2CCN(C(=O)Nc3noc4ccccc34)CC2)c1
InChIInChI=1S/C24H28N4O2Si/c1-31(2,3)16-11-19-7-6-8-20(17-19)18-27-12-14-28(15-13-27)24(29)25-23-21-9-4-5-10-22(21)30-26-23/h4-10,17H,12-15,18H2,1-3H3,(H,25,26,29)
InChIKeyVCPGKKAYOWTWED-UHFFFAOYSA-N
XLogP4.41
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.60
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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-cyclopentylphenyl)methyl]piperazine-1-carboxamide
CID 71026723
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-(2,3-dichlorophenyl)phenyl]methyl]piperazine-1-carboxamide
CID 71026658
4-N-(1,2-benzoxazol-3-yl)-1-N-benzylpiperazine-1,4-dicarboxamide
CID 68777853
N-(1,2-benzoxazol-3-yl)-4-(3-phenylpropanoyl)piperazine-1-carboxamide
CID 68779114
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
benzyl 4-(1,2-benzoxazol-3-ylcarbamoyl)piperazine-1-carboxylate
CID 68780053
N-(1,2-benzoxazol-3-yl)piperazine-1-carboxamide
CID 68724237
N-(1,2-benzoxazol-3-yl)-2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 169215787
4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carboxamide
CID 71456901

Frequently Asked Questions

What is the IUPAC name of N-(1,2-benzoxazol-3-yl)-4-[[3-(2-trimethylsilylethynyl)phenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of N-(1,2-benzoxazol-3-yl)-4-[[3-(2-trimethylsilylethynyl)phenyl]methyl]piperazine-1-carboxamide (CID 68725099) is N-(1,2-benzoxazol-3-yl)-4-[[3-(2-trimethylsilylethynyl)phenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(1,2-benzoxazol-3-yl)-4-[[3-(2-trimethylsilylethynyl)phenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(1,2-benzoxazol-3-yl)-4-[[3-(2-trimethylsilylethynyl)phenyl]methyl]piperazine-1-carboxamide is C[Si](C)(C)C#Cc1cccc(CN2CCN(C(=O)Nc3noc4ccccc34)CC2)c1.
What is the InChIKey of N-(1,2-benzoxazol-3-yl)-4-[[3-(2-trimethylsilylethynyl)phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is VCPGKKAYOWTWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2Si/c1-31(2,3)16-11-19-7-6-8-20(17-19)18-27-12-14-28(15-13-27)24(29)25-23-21-9-4-5-10-22(21)30-26-23/h4-10,17H,12-15,18H2,1-3H3,(H,25,26,29).
What are the key properties of N-(1,2-benzoxazol-3-yl)-4-[[3-(2-trimethylsilylethynyl)phenyl]methyl]piperazine-1-carboxamide?
N-(1,2-benzoxazol-3-yl)-4-[[3-(2-trimethylsilylethynyl)phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 432.60 g/mol, XLogP of 4.41, 3 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-trimethylsilylethynyl)phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 68725099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).