N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]pyridine-3-carboxamide;hydrochloride

C21H18ClN3O2 — CID 164523943

IUPACN-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]pyridine-3-carboxamide;hydrochloride
SMILESCc1ccc2nc(-c3ccc(CNC(=O)c4cccnc4)cc3)oc2c1.Cl
InChIInChI=1S/C21H17N3O2.ClH/c1-14-4-9-18-19(11-14)26-21(24-18)16-7-5-15(6-8-16)12-23-20(25)17-3-2-10-22-13-17;/h2-11,13H,12H2,1H3,(H,23,25);1H
InChIKeyZCGVORIOHOIPBC-UHFFFAOYSA-N
MW379.85 g/mol
LogP4.55
Rot. Bonds4

About N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]pyridine-3-carboxamide;hydrochloride

N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]pyridine-3-carboxamide;hydrochloride (PubChem CID 164523943) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]pyridine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]pyridine-3-carboxamide;hydrochloride
PubChem CID164523943
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC NameN-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]pyridine-3-carboxamide;hydrochloride
SMILESCc1ccc2nc(-c3ccc(CNC(=O)c4cccnc4)cc3)oc2c1.Cl
InChIInChI=1S/C21H17N3O2.ClH/c1-14-4-9-18-19(11-14)26-21(24-18)16-7-5-15(6-8-16)12-23-20(25)17-3-2-10-22-13-17;/h2-11,13H,12H2,1H3,(H,23,25);1H
InChIKeyZCGVORIOHOIPBC-UHFFFAOYSA-N
XLogP4.55
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]pyridine-3-carboxamide;hydrochloride?
The IUPAC name of N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]pyridine-3-carboxamide;hydrochloride (CID 164523943) is N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]pyridine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]pyridine-3-carboxamide;hydrochloride?
The canonical SMILES for N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]pyridine-3-carboxamide;hydrochloride is Cc1ccc2nc(-c3ccc(CNC(=O)c4cccnc4)cc3)oc2c1.Cl.
What is the InChIKey of N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]pyridine-3-carboxamide;hydrochloride?
The InChIKey is ZCGVORIOHOIPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2.ClH/c1-14-4-9-18-19(11-14)26-21(24-18)16-7-5-15(6-8-16)12-23-20(25)17-3-2-10-22-13-17;/h2-11,13H,12H2,1H3,(H,23,25);1H.
What are the key properties of N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]pyridine-3-carboxamide;hydrochloride?
N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]pyridine-3-carboxamide;hydrochloride has a molecular weight of 379.85 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]pyridine-3-carboxamide;hydrochloride is sourced from PubChem (CID 164523943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).