N-(2-aminoethyl)-5-[4-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]-1-[6-(1,3-benzoxazol-2-yl)pyridine-2-carbonyl]piperazin-2-yl]-6-(1,3-benzoxazol-2-yl)pyridine-2-carboxamide

C45H35N11O5 — CID 126510036

IUPACN-(2-aminoethyl)-5-[4-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]-1-[6-(1,3-benzoxazol-2-yl)pyridine-2-carbonyl]piperazin-2-yl]-6-(1,3-benzoxazol-2-yl)pyridine-2-carboxamide
SMILESNCCNC(=O)c1ccc(C2CN(C(=O)c3cccc(-c4nc5ccccc5[nH]4)n3)CCN2C(=O)c2cccc(-c3nc4ccccc4o3)n2)c(-c2nc3ccccc3o2)n1
InChIInChI=1S/C45H35N11O5/c46-21-22-47-41(57)32-20-19-26(39(50-32)43-54-30-12-4-6-18-38(30)61-43)36-25-55(44(58)34-15-7-13-31(48-34)40-51-27-9-1-2-10-28(27)52-40)23-24-56(36)45(59)35-16-8-14-33(49-35)42-53-29-11-3-5-17-37(29)60-42/h1-20,36H,21-25,46H2,(H,47,57)(H,51,52)
InChIKeyFWJGSGGCFTZTQD-UHFFFAOYSA-N
MW809.85 g/mol
LogP6.06
Rot. Bonds9

About N-(2-aminoethyl)-5-[4-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]-1-[6-(1,3-benzoxazol-2-yl)pyridine-2-carbonyl]piperazin-2-yl]-6-(1,3-benzoxazol-2-yl)pyridine-2-carboxamide

N-(2-aminoethyl)-5-[4-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]-1-[6-(1,3-benzoxazol-2-yl)pyridine-2-carbonyl]piperazin-2-yl]-6-(1,3-benzoxazol-2-yl)pyridine-2-carboxamide (PubChem CID 126510036) has the molecular formula C45H35N11O5 and a molecular weight of 809.85 g/mol. Its IUPAC name is N-(2-aminoethyl)-5-[4-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]-1-[6-(1,3-benzoxazol-2-yl)pyridine-2-carbonyl]piperazin-2-yl]-6-(1,3-benzoxazol-2-yl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-5-[4-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]-1-[6-(1,3-benzoxazol-2-yl)pyridine-2-carbonyl]piperazin-2-yl]-6-(1,3-benzoxazol-2-yl)pyridine-2-carboxamide
PubChem CID126510036
Molecular FormulaC45H35N11O5
Molecular Weight809.85 g/mol
Exact Mass809.28
IUPAC NameN-(2-aminoethyl)-5-[4-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]-1-[6-(1,3-benzoxazol-2-yl)pyridine-2-carbonyl]piperazin-2-yl]-6-(1,3-benzoxazol-2-yl)pyridine-2-carboxamide
SMILESNCCNC(=O)c1ccc(C2CN(C(=O)c3cccc(-c4nc5ccccc5[nH]4)n3)CCN2C(=O)c2cccc(-c3nc4ccccc4o3)n2)c(-c2nc3ccccc3o2)n1
InChIInChI=1S/C45H35N11O5/c46-21-22-47-41(57)32-20-19-26(39(50-32)43-54-30-12-4-6-18-38(30)61-43)36-25-55(44(58)34-15-7-13-31(48-34)40-51-27-9-1-2-10-28(27)52-40)23-24-56(36)45(59)35-16-8-14-33(49-35)42-53-29-11-3-5-17-37(29)60-42/h1-20,36H,21-25,46H2,(H,47,57)(H,51,52)
InChIKeyFWJGSGGCFTZTQD-UHFFFAOYSA-N
XLogP6.06
TPSA215.15 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.85
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze N-(2-aminoethyl)-5-[4-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]-1-[6-(1,3-benzoxazol-2-yl)pyridine-2-carbonyl]piperazin-2-yl]-6-(1,3-benzoxazol-2-yl)pyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-5-[4-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]-1-[6-(1,3-benzoxazol-2-yl)pyridine-2-carbonyl]piperazin-2-yl]-6-(1,3-benzoxazol-2-yl)pyridine-2-carboxamide?
The IUPAC name of N-(2-aminoethyl)-5-[4-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]-1-[6-(1,3-benzoxazol-2-yl)pyridine-2-carbonyl]piperazin-2-yl]-6-(1,3-benzoxazol-2-yl)pyridine-2-carboxamide (CID 126510036) is N-(2-aminoethyl)-5-[4-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]-1-[6-(1,3-benzoxazol-2-yl)pyridine-2-carbonyl]piperazin-2-yl]-6-(1,3-benzoxazol-2-yl)pyridine-2-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-5-[4-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]-1-[6-(1,3-benzoxazol-2-yl)pyridine-2-carbonyl]piperazin-2-yl]-6-(1,3-benzoxazol-2-yl)pyridine-2-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-5-[4-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]-1-[6-(1,3-benzoxazol-2-yl)pyridine-2-carbonyl]piperazin-2-yl]-6-(1,3-benzoxazol-2-yl)pyridine-2-carboxamide is NCCNC(=O)c1ccc(C2CN(C(=O)c3cccc(-c4nc5ccccc5[nH]4)n3)CCN2C(=O)c2cccc(-c3nc4ccccc4o3)n2)c(-c2nc3ccccc3o2)n1.
What is the InChIKey of N-(2-aminoethyl)-5-[4-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]-1-[6-(1,3-benzoxazol-2-yl)pyridine-2-carbonyl]piperazin-2-yl]-6-(1,3-benzoxazol-2-yl)pyridine-2-carboxamide?
The InChIKey is FWJGSGGCFTZTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35N11O5/c46-21-22-47-41(57)32-20-19-26(39(50-32)43-54-30-12-4-6-18-38(30)61-43)36-25-55(44(58)34-15-7-13-31(48-34)40-51-27-9-1-2-10-28(27)52-40)23-24-56(36)45(59)35-16-8-14-33(49-35)42-53-29-11-3-5-17-37(29)60-42/h1-20,36H,21-25,46H2,(H,47,57)(H,51,52).
What are the key properties of N-(2-aminoethyl)-5-[4-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]-1-[6-(1,3-benzoxazol-2-yl)pyridine-2-carbonyl]piperazin-2-yl]-6-(1,3-benzoxazol-2-yl)pyridine-2-carboxamide?
N-(2-aminoethyl)-5-[4-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]-1-[6-(1,3-benzoxazol-2-yl)pyridine-2-carbonyl]piperazin-2-yl]-6-(1,3-benzoxazol-2-yl)pyridine-2-carboxamide has a molecular weight of 809.85 g/mol, XLogP of 6.06, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-5-[4-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]-1-[6-(1,3-benzoxazol-2-yl)pyridine-2-carbonyl]piperazin-2-yl]-6-(1,3-benzoxazol-2-yl)pyridine-2-carboxamide is sourced from PubChem (CID 126510036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).