2-[(3,4-dimethoxyphenyl)methyl]-N-[1-(3-methyl-2-pyridinyl)propan-2-yl]-1,3-benzoxazole-6-carboxamide

C26H27N3O4 — CID 24819215

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-N-[1-(3-methyl-2-pyridinyl)propan-2-yl]-1,3-benzoxazole-6-carboxamide
SMILESCOc1ccc(Cc2nc3ccc(C(=O)NC(C)Cc4ncccc4C)cc3o2)cc1OC
InChIInChI=1S/C26H27N3O4/c1-16-6-5-11-27-21(16)12-17(2)28-26(30)19-8-9-20-23(15-19)33-25(29-20)14-18-7-10-22(31-3)24(13-18)32-4/h5-11,13,15,17H,12,14H2,1-4H3,(H,28,30)
InChIKeyHYLPZDYUSFDXKH-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.50
Rot. Bonds8

About 2-[(3,4-dimethoxyphenyl)methyl]-N-[1-(3-methyl-2-pyridinyl)propan-2-yl]-1,3-benzoxazole-6-carboxamide

2-[(3,4-dimethoxyphenyl)methyl]-N-[1-(3-methyl-2-pyridinyl)propan-2-yl]-1,3-benzoxazole-6-carboxamide (PubChem CID 24819215) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-N-[1-(3-methyl-2-pyridinyl)propan-2-yl]-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-N-[1-(3-methyl-2-pyridinyl)propan-2-yl]-1,3-benzoxazole-6-carboxamide
PubChem CID24819215
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-N-[1-(3-methyl-2-pyridinyl)propan-2-yl]-1,3-benzoxazole-6-carboxamide
SMILESCOc1ccc(Cc2nc3ccc(C(=O)NC(C)Cc4ncccc4C)cc3o2)cc1OC
InChIInChI=1S/C26H27N3O4/c1-16-6-5-11-27-21(16)12-17(2)28-26(30)19-8-9-20-23(15-19)33-25(29-20)14-18-7-10-22(31-3)24(13-18)32-4/h5-11,13,15,17H,12,14H2,1-4H3,(H,28,30)
InChIKeyHYLPZDYUSFDXKH-UHFFFAOYSA-N
XLogP4.50
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-N-[1-(3-methyl-2-pyridinyl)propan-2-yl]-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-N-[1-(3-methyl-2-pyridinyl)propan-2-yl]-1,3-benzoxazole-6-carboxamide (CID 24819215) is 2-[(3,4-dimethoxyphenyl)methyl]-N-[1-(3-methyl-2-pyridinyl)propan-2-yl]-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-N-[1-(3-methyl-2-pyridinyl)propan-2-yl]-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-N-[1-(3-methyl-2-pyridinyl)propan-2-yl]-1,3-benzoxazole-6-carboxamide is COc1ccc(Cc2nc3ccc(C(=O)NC(C)Cc4ncccc4C)cc3o2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-N-[1-(3-methyl-2-pyridinyl)propan-2-yl]-1,3-benzoxazole-6-carboxamide?
The InChIKey is HYLPZDYUSFDXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-16-6-5-11-27-21(16)12-17(2)28-26(30)19-8-9-20-23(15-19)33-25(29-20)14-18-7-10-22(31-3)24(13-18)32-4/h5-11,13,15,17H,12,14H2,1-4H3,(H,28,30).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-N-[1-(3-methyl-2-pyridinyl)propan-2-yl]-1,3-benzoxazole-6-carboxamide?
2-[(3,4-dimethoxyphenyl)methyl]-N-[1-(3-methyl-2-pyridinyl)propan-2-yl]-1,3-benzoxazole-6-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-N-[1-(3-methyl-2-pyridinyl)propan-2-yl]-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 24819215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).