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

C22H21N5O3 — CID 22040397

IUPAC4-[[2-[4-(dimethylamino)anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(N(C)C)cc4)nc3c2)ccn1
InChIInChI=1S/C22H21N5O3/c1-23-21(28)19-13-17(10-11-24-19)29-16-8-9-20-18(12-16)26-22(30-20)25-14-4-6-15(7-5-14)27(2)3/h4-13H,1-3H3,(H,23,28)(H,25,26)
InChIKeyMURQPNDHLVKSNR-UHFFFAOYSA-N
MW403.44 g/mol
LogP4.18
Rot. Bonds6

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

4-[[2-[4-(dimethylamino)anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide (PubChem CID 22040397) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 4-[[2-[4-(dimethylamino)anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-[4-(dimethylamino)anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
PubChem CID22040397
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name4-[[2-[4-(dimethylamino)anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(N(C)C)cc4)nc3c2)ccn1
InChIInChI=1S/C22H21N5O3/c1-23-21(28)19-13-17(10-11-24-19)29-16-8-9-20-18(12-16)26-22(30-20)25-14-4-6-15(7-5-14)27(2)3/h4-13H,1-3H3,(H,23,28)(H,25,26)
InChIKeyMURQPNDHLVKSNR-UHFFFAOYSA-N
XLogP4.18
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(dimethylamino)anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[2-[4-(dimethylamino)anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide (CID 22040397) is 4-[[2-[4-(dimethylamino)anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[2-[4-(dimethylamino)anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[2-[4-(dimethylamino)anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(N(C)C)cc4)nc3c2)ccn1.
What is the InChIKey of 4-[[2-[4-(dimethylamino)anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?
The InChIKey is MURQPNDHLVKSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-23-21(28)19-13-17(10-11-24-19)29-16-8-9-20-18(12-16)26-22(30-20)25-14-4-6-15(7-5-14)27(2)3/h4-13H,1-3H3,(H,23,28)(H,25,26).
What are the key properties of 4-[[2-[4-(dimethylamino)anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?
4-[[2-[4-(dimethylamino)anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(dimethylamino)anilino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 22040397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).