2-[(4-chlorophenyl)methyl]-N-(1-pyrimidin-4-ylethyl)-1,3-benzoxazole-5-carboxamide

C21H17ClN4O2 — CID 45253100

IUPAC2-[(4-chlorophenyl)methyl]-N-(1-pyrimidin-4-ylethyl)-1,3-benzoxazole-5-carboxamide
SMILESCC(NC(=O)c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1)c1ccncn1
InChIInChI=1S/C21H17ClN4O2/c1-13(17-8-9-23-12-24-17)25-21(27)15-4-7-19-18(11-15)26-20(28-19)10-14-2-5-16(22)6-3-14/h2-9,11-13H,10H2,1H3,(H,25,27)
InChIKeyXIRUSSRBOHJUNZ-UHFFFAOYSA-N
MW392.85 g/mol
LogP4.35
Rot. Bonds5

About 2-[(4-chlorophenyl)methyl]-N-(1-pyrimidin-4-ylethyl)-1,3-benzoxazole-5-carboxamide

2-[(4-chlorophenyl)methyl]-N-(1-pyrimidin-4-ylethyl)-1,3-benzoxazole-5-carboxamide (PubChem CID 45253100) has the molecular formula C21H17ClN4O2 and a molecular weight of 392.85 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-N-(1-pyrimidin-4-ylethyl)-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-N-(1-pyrimidin-4-ylethyl)-1,3-benzoxazole-5-carboxamide
PubChem CID45253100
Molecular FormulaC21H17ClN4O2
Molecular Weight392.85 g/mol
Exact Mass392.10
IUPAC Name2-[(4-chlorophenyl)methyl]-N-(1-pyrimidin-4-ylethyl)-1,3-benzoxazole-5-carboxamide
SMILESCC(NC(=O)c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1)c1ccncn1
InChIInChI=1S/C21H17ClN4O2/c1-13(17-8-9-23-12-24-17)25-21(27)15-4-7-19-18(11-15)26-20(28-19)10-14-2-5-16(22)6-3-14/h2-9,11-13H,10H2,1H3,(H,25,27)
InChIKeyXIRUSSRBOHJUNZ-UHFFFAOYSA-N
XLogP4.35
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-N-(1-pyrimidin-4-ylethyl)-1,3-benzoxazole-5-carboxamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-N-(1-pyrimidin-4-ylethyl)-1,3-benzoxazole-5-carboxamide (CID 45253100) is 2-[(4-chlorophenyl)methyl]-N-(1-pyrimidin-4-ylethyl)-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-N-(1-pyrimidin-4-ylethyl)-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-N-(1-pyrimidin-4-ylethyl)-1,3-benzoxazole-5-carboxamide is CC(NC(=O)c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1)c1ccncn1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-N-(1-pyrimidin-4-ylethyl)-1,3-benzoxazole-5-carboxamide?
The InChIKey is XIRUSSRBOHJUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2/c1-13(17-8-9-23-12-24-17)25-21(27)15-4-7-19-18(11-15)26-20(28-19)10-14-2-5-16(22)6-3-14/h2-9,11-13H,10H2,1H3,(H,25,27).
What are the key properties of 2-[(4-chlorophenyl)methyl]-N-(1-pyrimidin-4-ylethyl)-1,3-benzoxazole-5-carboxamide?
2-[(4-chlorophenyl)methyl]-N-(1-pyrimidin-4-ylethyl)-1,3-benzoxazole-5-carboxamide has a molecular weight of 392.85 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-N-(1-pyrimidin-4-ylethyl)-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 45253100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).