2-[(4-methoxyphenyl)methyl]-N-(1-pyridin-4-ylpropyl)-1,3-benzoxazole-6-carboxamide

C24H23N3O3 — CID 24791026

IUPAC2-[(4-methoxyphenyl)methyl]-N-(1-pyridin-4-ylpropyl)-1,3-benzoxazole-6-carboxamide
SMILESCCC(NC(=O)c1ccc2nc(Cc3ccc(OC)cc3)oc2c1)c1ccncc1
InChIInChI=1S/C24H23N3O3/c1-3-20(17-10-12-25-13-11-17)27-24(28)18-6-9-21-22(15-18)30-23(26-21)14-16-4-7-19(29-2)8-5-16/h4-13,15,20H,3,14H2,1-2H3,(H,27,28)
InChIKeyYBQMQXRBTVRAFZ-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.70
Rot. Bonds7

About 2-[(4-methoxyphenyl)methyl]-N-(1-pyridin-4-ylpropyl)-1,3-benzoxazole-6-carboxamide

2-[(4-methoxyphenyl)methyl]-N-(1-pyridin-4-ylpropyl)-1,3-benzoxazole-6-carboxamide (PubChem CID 24791026) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-N-(1-pyridin-4-ylpropyl)-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-N-(1-pyridin-4-ylpropyl)-1,3-benzoxazole-6-carboxamide
PubChem CID24791026
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name2-[(4-methoxyphenyl)methyl]-N-(1-pyridin-4-ylpropyl)-1,3-benzoxazole-6-carboxamide
SMILESCCC(NC(=O)c1ccc2nc(Cc3ccc(OC)cc3)oc2c1)c1ccncc1
InChIInChI=1S/C24H23N3O3/c1-3-20(17-10-12-25-13-11-17)27-24(28)18-6-9-21-22(15-18)30-23(26-21)14-16-4-7-19(29-2)8-5-16/h4-13,15,20H,3,14H2,1-2H3,(H,27,28)
InChIKeyYBQMQXRBTVRAFZ-UHFFFAOYSA-N
XLogP4.70
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-N-(1-pyridin-4-ylpropyl)-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-N-(1-pyridin-4-ylpropyl)-1,3-benzoxazole-6-carboxamide (CID 24791026) is 2-[(4-methoxyphenyl)methyl]-N-(1-pyridin-4-ylpropyl)-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-N-(1-pyridin-4-ylpropyl)-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-N-(1-pyridin-4-ylpropyl)-1,3-benzoxazole-6-carboxamide is CCC(NC(=O)c1ccc2nc(Cc3ccc(OC)cc3)oc2c1)c1ccncc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-N-(1-pyridin-4-ylpropyl)-1,3-benzoxazole-6-carboxamide?
The InChIKey is YBQMQXRBTVRAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-3-20(17-10-12-25-13-11-17)27-24(28)18-6-9-21-22(15-18)30-23(26-21)14-16-4-7-19(29-2)8-5-16/h4-13,15,20H,3,14H2,1-2H3,(H,27,28).
What are the key properties of 2-[(4-methoxyphenyl)methyl]-N-(1-pyridin-4-ylpropyl)-1,3-benzoxazole-6-carboxamide?
2-[(4-methoxyphenyl)methyl]-N-(1-pyridin-4-ylpropyl)-1,3-benzoxazole-6-carboxamide has a molecular weight of 401.47 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-N-(1-pyridin-4-ylpropyl)-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 24791026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).