N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide

C28H27N5O3 — CID 53320717

IUPACN-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
SMILESCOc1ccccc1N1CCN(CC(=O)Nc2ccc(-c3nc4cc(C#N)cc(C)c4o3)cc2)CC1
InChIInChI=1S/C28H27N5O3/c1-19-15-20(17-29)16-23-27(19)36-28(31-23)21-7-9-22(10-8-21)30-26(34)18-32-11-13-33(14-12-32)24-5-3-4-6-25(24)35-2/h3-10,15-16H,11-14,18H2,1-2H3,(H,30,34)
InChIKeyHTTNDMUKMVJKGH-UHFFFAOYSA-N
MW481.56 g/mol
LogP4.44
Rot. Bonds6

About N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide

N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide (PubChem CID 53320717) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
PubChem CID53320717
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC NameN-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
SMILESCOc1ccccc1N1CCN(CC(=O)Nc2ccc(-c3nc4cc(C#N)cc(C)c4o3)cc2)CC1
InChIInChI=1S/C28H27N5O3/c1-19-15-20(17-29)16-23-27(19)36-28(31-23)21-7-9-22(10-8-21)30-26(34)18-32-11-13-33(14-12-32)24-5-3-4-6-25(24)35-2/h3-10,15-16H,11-14,18H2,1-2H3,(H,30,34)
InChIKeyHTTNDMUKMVJKGH-UHFFFAOYSA-N
XLogP4.44
TPSA94.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide (CID 53320717) is N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide is COc1ccccc1N1CCN(CC(=O)Nc2ccc(-c3nc4cc(C#N)cc(C)c4o3)cc2)CC1.
What is the InChIKey of N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide?
The InChIKey is HTTNDMUKMVJKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-19-15-20(17-29)16-23-27(19)36-28(31-23)21-7-9-22(10-8-21)30-26(34)18-32-11-13-33(14-12-32)24-5-3-4-6-25(24)35-2/h3-10,15-16H,11-14,18H2,1-2H3,(H,30,34).
What are the key properties of N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide?
N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide has a molecular weight of 481.56 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 53320717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).