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

C21H17N3O2 — CID 645992

IUPACN-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide
SMILESCc1cc2nc(-c3ccc(NC(=O)c4cccnc4)cc3)oc2cc1C
InChIInChI=1S/C21H17N3O2/c1-13-10-18-19(11-14(13)2)26-21(24-18)15-5-7-17(8-6-15)23-20(25)16-4-3-9-22-12-16/h3-12H,1-2H3,(H,23,25)
InChIKeyRKQFLMBVHXGREM-UHFFFAOYSA-N
MW343.39 g/mol
LogP4.76
Rot. Bonds3

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

N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide (PubChem CID 645992) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide
PubChem CID645992
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC NameN-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide
SMILESCc1cc2nc(-c3ccc(NC(=O)c4cccnc4)cc3)oc2cc1C
InChIInChI=1S/C21H17N3O2/c1-13-10-18-19(11-14(13)2)26-21(24-18)15-5-7-17(8-6-15)23-20(25)16-4-3-9-22-12-16/h3-12H,1-2H3,(H,23,25)
InChIKeyRKQFLMBVHXGREM-UHFFFAOYSA-N
XLogP4.76
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide (CID 645992) is N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide is Cc1cc2nc(-c3ccc(NC(=O)c4cccnc4)cc3)oc2cc1C.
What is the InChIKey of N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide?
The InChIKey is RKQFLMBVHXGREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2/c1-13-10-18-19(11-14(13)2)26-21(24-18)15-5-7-17(8-6-15)23-20(25)16-4-3-9-22-12-16/h3-12H,1-2H3,(H,23,25).
What are the key properties of N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide?
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide has a molecular weight of 343.39 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 645992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).