N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]pyridine-2-carboxamide

C21H17N3O3 — CID 135681250

IUPACN-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]pyridine-2-carboxamide
SMILESCc1cc2nc(-c3cc(NC(=O)c4ccccn4)ccc3O)oc2cc1C
InChIInChI=1S/C21H17N3O3/c1-12-9-17-19(10-13(12)2)27-21(24-17)15-11-14(6-7-18(15)25)23-20(26)16-5-3-4-8-22-16/h3-11,25H,1-2H3,(H,23,26)
InChIKeyHIAPDSHNVLWQNO-UHFFFAOYSA-N
MW359.39 g/mol
LogP4.46
Rot. Bonds3

About N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]pyridine-2-carboxamide

N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]pyridine-2-carboxamide (PubChem CID 135681250) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]pyridine-2-carboxamide
PubChem CID135681250
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC NameN-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]pyridine-2-carboxamide
SMILESCc1cc2nc(-c3cc(NC(=O)c4ccccn4)ccc3O)oc2cc1C
InChIInChI=1S/C21H17N3O3/c1-12-9-17-19(10-13(12)2)27-21(24-17)15-11-14(6-7-18(15)25)23-20(26)16-5-3-4-8-22-16/h3-11,25H,1-2H3,(H,23,26)
InChIKeyHIAPDSHNVLWQNO-UHFFFAOYSA-N
XLogP4.46
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dimethoxybenzamide
CID 3127993
(E)-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-phenylprop-2-enamide
CID 1364163
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-1-benzofuran-2-carboxamide
CID 135579943
N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,4-dinitrobenzamide
CID 135814631
N-[4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-fluorobenzamide
CID 3118999
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-2-nitrobenzamide
CID 135670461
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3-iodobenzamide
CID 135700294
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-4-methoxybenzamide
CID 135812260
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,4,5-trimethoxybenzamide
CID 1364043
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-4-tert-butylbenzamide
CID 2263263
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,2,2-trichloroacetamide
CID 1363966
N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxy-5-methylphenyl]-2-methoxybenzamide
CID 135645647

Frequently Asked Questions

What is the IUPAC name of N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]pyridine-2-carboxamide?
The IUPAC name of N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]pyridine-2-carboxamide (CID 135681250) is N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]pyridine-2-carboxamide is Cc1cc2nc(-c3cc(NC(=O)c4ccccn4)ccc3O)oc2cc1C.
What is the InChIKey of N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]pyridine-2-carboxamide?
The InChIKey is HIAPDSHNVLWQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c1-12-9-17-19(10-13(12)2)27-21(24-17)15-11-14(6-7-18(15)25)23-20(26)16-5-3-4-8-22-16/h3-11,25H,1-2H3,(H,23,26).
What are the key properties of N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]pyridine-2-carboxamide?
N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]pyridine-2-carboxamide has a molecular weight of 359.39 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]pyridine-2-carboxamide is sourced from PubChem (CID 135681250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).