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

C27H30N4O2 — CID 25129699

IUPACN-(1,2-benzoxazol-3-yl)-4-[[3-(2-cyclohexylethynyl)phenyl]methyl]piperazine-1-carboxamide
SMILESO=C(Nc1noc2ccccc12)N1CCN(Cc2cccc(C#CC3CCCCC3)c2)CC1
InChIInChI=1S/C27H30N4O2/c32-27(28-26-24-11-4-5-12-25(24)33-29-26)31-17-15-30(16-18-31)20-23-10-6-9-22(19-23)14-13-21-7-2-1-3-8-21/h4-6,9-12,19,21H,1-3,7-8,15-18,20H2,(H,28,29,32)
InChIKeyPASWJNPFAMLHBX-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.11
Rot. Bonds3

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

N-(1,2-benzoxazol-3-yl)-4-[[3-(2-cyclohexylethynyl)phenyl]methyl]piperazine-1-carboxamide (PubChem CID 25129699) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-(1,2-benzoxazol-3-yl)-4-[[3-(2-cyclohexylethynyl)phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(1,2-benzoxazol-3-yl)-4-[[3-(2-cyclohexylethynyl)phenyl]methyl]piperazine-1-carboxamide
PubChem CID25129699
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC NameN-(1,2-benzoxazol-3-yl)-4-[[3-(2-cyclohexylethynyl)phenyl]methyl]piperazine-1-carboxamide
SMILESO=C(Nc1noc2ccccc12)N1CCN(Cc2cccc(C#CC3CCCCC3)c2)CC1
InChIInChI=1S/C27H30N4O2/c32-27(28-26-24-11-4-5-12-25(24)33-29-26)31-17-15-30(16-18-31)20-23-10-6-9-22(19-23)14-13-21-7-2-1-3-8-21/h4-6,9-12,19,21H,1-3,7-8,15-18,20H2,(H,28,29,32)
InChIKeyPASWJNPFAMLHBX-UHFFFAOYSA-N
XLogP5.11
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-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
N-(1,2-benzoxazol-3-yl)piperazine-1-carboxamide
CID 68724237
[4-(1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]-cyclohexylmethanone
CID 20972229
3-[[4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 35254536
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-cyclohexylethynyl)phenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of N-(1,2-benzoxazol-3-yl)-4-[[3-(2-cyclohexylethynyl)phenyl]methyl]piperazine-1-carboxamide (CID 25129699) is N-(1,2-benzoxazol-3-yl)-4-[[3-(2-cyclohexylethynyl)phenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(1,2-benzoxazol-3-yl)-4-[[3-(2-cyclohexylethynyl)phenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(1,2-benzoxazol-3-yl)-4-[[3-(2-cyclohexylethynyl)phenyl]methyl]piperazine-1-carboxamide is O=C(Nc1noc2ccccc12)N1CCN(Cc2cccc(C#CC3CCCCC3)c2)CC1.
What is the InChIKey of N-(1,2-benzoxazol-3-yl)-4-[[3-(2-cyclohexylethynyl)phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is PASWJNPFAMLHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c32-27(28-26-24-11-4-5-12-25(24)33-29-26)31-17-15-30(16-18-31)20-23-10-6-9-22(19-23)14-13-21-7-2-1-3-8-21/h4-6,9-12,19,21H,1-3,7-8,15-18,20H2,(H,28,29,32).
What are the key properties of N-(1,2-benzoxazol-3-yl)-4-[[3-(2-cyclohexylethynyl)phenyl]methyl]piperazine-1-carboxamide?
N-(1,2-benzoxazol-3-yl)-4-[[3-(2-cyclohexylethynyl)phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 5.11, 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-cyclohexylethynyl)phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 25129699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).