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

C26H28ClN5O4 — CID 11352732

IUPAC4-[[2-[4-chloro-3-[2-(diethylamino)ethoxy]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCCN(CC)CCOc1cc(Nc2nc3cc(Oc4ccnc(C(=O)NC)c4)ccc3o2)ccc1Cl
InChIInChI=1S/C26H28ClN5O4/c1-4-32(5-2)12-13-34-24-14-17(6-8-20(24)27)30-26-31-21-15-18(7-9-23(21)36-26)35-19-10-11-29-22(16-19)25(33)28-3/h6-11,14-16H,4-5,12-13H2,1-3H3,(H,28,33)(H,30,31)
InChIKeyPPIHIEHMPATSBJ-UHFFFAOYSA-N
MW509.99 g/mol
LogP5.49
Rot. Bonds11

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

4-[[2-[4-chloro-3-[2-(diethylamino)ethoxy]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide (PubChem CID 11352732) has the molecular formula C26H28ClN5O4 and a molecular weight of 509.99 g/mol. Its IUPAC name is 4-[[2-[4-chloro-3-[2-(diethylamino)ethoxy]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-[4-chloro-3-[2-(diethylamino)ethoxy]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
PubChem CID11352732
Molecular FormulaC26H28ClN5O4
Molecular Weight509.99 g/mol
Exact Mass509.18
IUPAC Name4-[[2-[4-chloro-3-[2-(diethylamino)ethoxy]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCCN(CC)CCOc1cc(Nc2nc3cc(Oc4ccnc(C(=O)NC)c4)ccc3o2)ccc1Cl
InChIInChI=1S/C26H28ClN5O4/c1-4-32(5-2)12-13-34-24-14-17(6-8-20(24)27)30-26-31-21-15-18(7-9-23(21)36-26)35-19-10-11-29-22(16-19)25(33)28-3/h6-11,14-16H,4-5,12-13H2,1-3H3,(H,28,33)(H,30,31)
InChIKeyPPIHIEHMPATSBJ-UHFFFAOYSA-N
XLogP5.49
TPSA101.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.99
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-chloro-3-[2-(diethylamino)ethoxy]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[2-[4-chloro-3-[2-(diethylamino)ethoxy]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide (CID 11352732) is 4-[[2-[4-chloro-3-[2-(diethylamino)ethoxy]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[2-[4-chloro-3-[2-(diethylamino)ethoxy]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[2-[4-chloro-3-[2-(diethylamino)ethoxy]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide is CCN(CC)CCOc1cc(Nc2nc3cc(Oc4ccnc(C(=O)NC)c4)ccc3o2)ccc1Cl.
What is the InChIKey of 4-[[2-[4-chloro-3-[2-(diethylamino)ethoxy]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?
The InChIKey is PPIHIEHMPATSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O4/c1-4-32(5-2)12-13-34-24-14-17(6-8-20(24)27)30-26-31-21-15-18(7-9-23(21)36-26)35-19-10-11-29-22(16-19)25(33)28-3/h6-11,14-16H,4-5,12-13H2,1-3H3,(H,28,33)(H,30,31).
What are the key properties of 4-[[2-[4-chloro-3-[2-(diethylamino)ethoxy]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?
4-[[2-[4-chloro-3-[2-(diethylamino)ethoxy]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide has a molecular weight of 509.99 g/mol, XLogP of 5.49, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-chloro-3-[2-(diethylamino)ethoxy]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 11352732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).