N-[(6-chloro-3-pyridinyl)methyl]-3-(2-cyanophenyl)-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)benzamide

C30H23ClN4O2 — CID 42632939

IUPACN-[(6-chloro-3-pyridinyl)methyl]-3-(2-cyanophenyl)-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)benzamide
SMILESCC1(c2ccccc2)CC(c2cc(C(=O)NCc3ccc(Cl)nc3)cc(-c3ccccc3C#N)c2)=NO1
InChIInChI=1S/C30H23ClN4O2/c1-30(25-8-3-2-4-9-25)16-27(35-37-30)23-13-22(26-10-6-5-7-21(26)17-32)14-24(15-23)29(36)34-19-20-11-12-28(31)33-18-20/h2-15,18H,16,19H2,1H3,(H,34,36)
InChIKeyHOTGUQUIGXVRSP-UHFFFAOYSA-N
MW506.99 g/mol
LogP6.24
Rot. Bonds6

About N-[(6-chloro-3-pyridinyl)methyl]-3-(2-cyanophenyl)-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)benzamide

N-[(6-chloro-3-pyridinyl)methyl]-3-(2-cyanophenyl)-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)benzamide (PubChem CID 42632939) has the molecular formula C30H23ClN4O2 and a molecular weight of 506.99 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-3-(2-cyanophenyl)-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)benzamide.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methyl]-3-(2-cyanophenyl)-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)benzamide
PubChem CID42632939
Molecular FormulaC30H23ClN4O2
Molecular Weight506.99 g/mol
Exact Mass506.15
IUPAC NameN-[(6-chloro-3-pyridinyl)methyl]-3-(2-cyanophenyl)-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)benzamide
SMILESCC1(c2ccccc2)CC(c2cc(C(=O)NCc3ccc(Cl)nc3)cc(-c3ccccc3C#N)c2)=NO1
InChIInChI=1S/C30H23ClN4O2/c1-30(25-8-3-2-4-9-25)16-27(35-37-30)23-13-22(26-10-6-5-7-21(26)17-32)14-24(15-23)29(36)34-19-20-11-12-28(31)33-18-20/h2-15,18H,16,19H2,1H3,(H,34,36)
InChIKeyHOTGUQUIGXVRSP-UHFFFAOYSA-N
XLogP6.24
TPSA87.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.99
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-3-(2-cyanophenyl)-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)benzamide?
The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-3-(2-cyanophenyl)-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)benzamide (CID 42632939) is N-[(6-chloro-3-pyridinyl)methyl]-3-(2-cyanophenyl)-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)benzamide.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methyl]-3-(2-cyanophenyl)-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)benzamide?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-3-(2-cyanophenyl)-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)benzamide is CC1(c2ccccc2)CC(c2cc(C(=O)NCc3ccc(Cl)nc3)cc(-c3ccccc3C#N)c2)=NO1.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-3-(2-cyanophenyl)-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)benzamide?
The InChIKey is HOTGUQUIGXVRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClN4O2/c1-30(25-8-3-2-4-9-25)16-27(35-37-30)23-13-22(26-10-6-5-7-21(26)17-32)14-24(15-23)29(36)34-19-20-11-12-28(31)33-18-20/h2-15,18H,16,19H2,1H3,(H,34,36).
What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-3-(2-cyanophenyl)-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)benzamide?
N-[(6-chloro-3-pyridinyl)methyl]-3-(2-cyanophenyl)-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)benzamide has a molecular weight of 506.99 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3-pyridinyl)methyl]-3-(2-cyanophenyl)-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)benzamide is sourced from PubChem (CID 42632939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).