4-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide

C26H28N6O3 — CID 22041042

IUPAC4-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCCN1CCN(c2ccc(Nc3nc4cc(Oc5ccnc(C(=O)NC)c5)ccc4o3)cc2)CC1
InChIInChI=1S/C26H28N6O3/c1-3-31-12-14-32(15-13-31)19-6-4-18(5-7-19)29-26-30-22-16-20(8-9-24(22)35-26)34-21-10-11-28-23(17-21)25(33)27-2/h4-11,16-17H,3,12-15H2,1-2H3,(H,27,33)(H,29,30)
InChIKeyZWGXLMYFYRQJBC-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.26
Rot. Bonds7

About 4-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide

4-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide (PubChem CID 22041042) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 4-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
PubChem CID22041042
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name4-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCCN1CCN(c2ccc(Nc3nc4cc(Oc5ccnc(C(=O)NC)c5)ccc4o3)cc2)CC1
InChIInChI=1S/C26H28N6O3/c1-3-31-12-14-32(15-13-31)19-6-4-18(5-7-19)29-26-30-22-16-20(8-9-24(22)35-26)34-21-10-11-28-23(17-21)25(33)27-2/h4-11,16-17H,3,12-15H2,1-2H3,(H,27,33)(H,29,30)
InChIKeyZWGXLMYFYRQJBC-UHFFFAOYSA-N
XLogP4.26
TPSA95.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 4-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide with MolForge

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Related Compounds

4-[[2-(3-tert-butylanilino)-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
CID 54584640
4-[4-[[4-[(4-ethylpiperazin-1-yl)methyl]anilino]methyl-methylamino]-3-methylphenoxy]-N-methylpyridine-2-carboxamide
CID 143028741
N-methyl-4-[[2-(oxan-4-ylamino)-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxamide
CID 24821671
4-[[2-[[(1S,2S)-2-hydroxycyclohexyl]amino]-1,3-benzoxazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 24821933
N-methyl-4-[1-methyl-2-[4-(methylamino)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22041311
4-[[3-[4-(iodomethyl)anilino]-1,2,4-benzotriazin-7-yl]oxy]-N-methylpyridine-2-carboxamide
CID 89406248
4-[[2-(benzylamino)-1,3-benzoxazol-6-yl]oxy]-N-methylpyridine-2-carboxamide;methanol
CID 143564411
4-[[2-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-1,3-benzoxazol-6-yl]oxy]-N-methylpyridine-2-carboxamide
CID 24821306
N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamate
CID 86648443
N-methyl-4-[1-methyl-2-(2-morpholin-4-ylethylamino)benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22041180
4-[4-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 138743717
N-methyl-4-[1-methyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22040418

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide (CID 22041042) is 4-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide is CCN1CCN(c2ccc(Nc3nc4cc(Oc5ccnc(C(=O)NC)c5)ccc4o3)cc2)CC1.
What is the InChIKey of 4-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?
The InChIKey is ZWGXLMYFYRQJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-3-31-12-14-32(15-13-31)19-6-4-18(5-7-19)29-26-30-22-16-20(8-9-24(22)35-26)34-21-10-11-28-23(17-21)25(33)27-2/h4-11,16-17H,3,12-15H2,1-2H3,(H,27,33)(H,29,30).
What are the key properties of 4-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?
4-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 22041042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).