N-[3-[4-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carbonyl]cyclobutyl]-5-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyridine-3-carboxamide

C43H42N10O3 — CID 166346878

IUPACN-[3-[4-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carbonyl]cyclobutyl]-5-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyridine-3-carboxamide
SMILESCC(c1nc(Cc2ccccc2)no1)N1CCN(C(=O)C2CC(NC(=O)c3cncc(-n4cc(Cn5c(-c6ccccc6)cc6ccccc65)nn4)c3)C2)CC1
InChIInChI=1S/C43H42N10O3/c1-29(42-46-40(48-56-42)20-30-10-4-2-5-11-30)50-16-18-51(19-17-50)43(55)33-21-35(22-33)45-41(54)34-23-37(26-44-25-34)53-28-36(47-49-53)27-52-38-15-9-8-14-32(38)24-39(52)31-12-6-3-7-13-31/h2-15,23-26,28-29,33,35H,16-22,27H2,1H3,(H,45,54)
InChIKeyMFFCLBCRSDUFMI-UHFFFAOYSA-N
MW746.88 g/mol
LogP5.72
Rot. Bonds11

About N-[3-[4-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carbonyl]cyclobutyl]-5-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyridine-3-carboxamide

N-[3-[4-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carbonyl]cyclobutyl]-5-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyridine-3-carboxamide (PubChem CID 166346878) has the molecular formula C43H42N10O3 and a molecular weight of 746.88 g/mol. Its IUPAC name is N-[3-[4-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carbonyl]cyclobutyl]-5-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carbonyl]cyclobutyl]-5-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyridine-3-carboxamide
PubChem CID166346878
Molecular FormulaC43H42N10O3
Molecular Weight746.88 g/mol
Exact Mass746.34
IUPAC NameN-[3-[4-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carbonyl]cyclobutyl]-5-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyridine-3-carboxamide
SMILESCC(c1nc(Cc2ccccc2)no1)N1CCN(C(=O)C2CC(NC(=O)c3cncc(-n4cc(Cn5c(-c6ccccc6)cc6ccccc65)nn4)c3)C2)CC1
InChIInChI=1S/C43H42N10O3/c1-29(42-46-40(48-56-42)20-30-10-4-2-5-11-30)50-16-18-51(19-17-50)43(55)33-21-35(22-33)45-41(54)34-23-37(26-44-25-34)53-28-36(47-49-53)27-52-38-15-9-8-14-32(38)24-39(52)31-12-6-3-7-13-31/h2-15,23-26,28-29,33,35H,16-22,27H2,1H3,(H,45,54)
InChIKeyMFFCLBCRSDUFMI-UHFFFAOYSA-N
XLogP5.72
TPSA140.10 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.88
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[3-[4-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carbonyl]cyclobutyl]-5-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyridine-3-carboxamide with MolForge

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Related Compounds

methyl 2-(3,4-dichlorophenyl)-2-[methyl-[3-[[5-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyridine-3-carbonyl]amino]cyclobutanecarbonyl]amino]acetate
CID 166344531
4-[(1R)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-N-methylpiperazine-1-carboxamide
CID 94172116
tert-butyl 4-[4-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 42958503
2-[4-[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-N-cyclopentylacetamide
CID 51727825
4-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
CID 112840289
5-[4-(carbazol-9-ylmethyl)triazol-1-yl]-N-[3-[2-[(2,4-dichlorophenyl)carbamoyl]piperidine-1-carbonyl]cyclobutyl]pyridine-3-carboxamide
CID 166344891
2-[4-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-N-(3-methylcyclohexyl)acetamide
CID 78870822
1-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 119904663
N-[3-[(4-bromo-5-fluoro-2-methylphenyl)methylcarbamoyl]cyclobutyl]-5-[4-(carbazol-9-ylmethyl)triazol-1-yl]pyridine-3-carboxamide
CID 167875687
3-[4-[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carbonyl]-1H-pyridin-2-one
CID 51940356
N-[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]thiomorpholine-4-carboxamide
CID 96543683
4-(methylamino)-1-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]butan-1-one
CID 119857105

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carbonyl]cyclobutyl]-5-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[3-[4-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carbonyl]cyclobutyl]-5-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyridine-3-carboxamide (CID 166346878) is N-[3-[4-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carbonyl]cyclobutyl]-5-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[4-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carbonyl]cyclobutyl]-5-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-[4-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carbonyl]cyclobutyl]-5-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyridine-3-carboxamide is CC(c1nc(Cc2ccccc2)no1)N1CCN(C(=O)C2CC(NC(=O)c3cncc(-n4cc(Cn5c(-c6ccccc6)cc6ccccc65)nn4)c3)C2)CC1.
What is the InChIKey of N-[3-[4-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carbonyl]cyclobutyl]-5-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyridine-3-carboxamide?
The InChIKey is MFFCLBCRSDUFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42N10O3/c1-29(42-46-40(48-56-42)20-30-10-4-2-5-11-30)50-16-18-51(19-17-50)43(55)33-21-35(22-33)45-41(54)34-23-37(26-44-25-34)53-28-36(47-49-53)27-52-38-15-9-8-14-32(38)24-39(52)31-12-6-3-7-13-31/h2-15,23-26,28-29,33,35H,16-22,27H2,1H3,(H,45,54).
What are the key properties of N-[3-[4-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carbonyl]cyclobutyl]-5-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyridine-3-carboxamide?
N-[3-[4-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carbonyl]cyclobutyl]-5-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyridine-3-carboxamide has a molecular weight of 746.88 g/mol, XLogP of 5.72, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carbonyl]cyclobutyl]-5-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 166346878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).