N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C28H24N6O4S — CID 98166239

IUPACN-[3-(1,3-benzoxazol-2-yl)phenyl]-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC[C@H](c1nnc(SCC(=O)Nc2cccc(-c3nc4ccccc4o3)c2)n1C)N1C(=O)COc2ccccc21
InChIInChI=1S/C28H24N6O4S/c1-17(34-21-11-4-6-13-23(21)37-15-25(34)36)26-31-32-28(33(26)2)39-16-24(35)29-19-9-7-8-18(14-19)27-30-20-10-3-5-12-22(20)38-27/h3-14,17H,15-16H2,1-2H3,(H,29,35)/t17-/m1/s1
InChIKeyZEQSPJWFNQCRNK-QGZVFWFLSA-N
MW540.61 g/mol
LogP4.84
Rot. Bonds7

About N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 98166239) has the molecular formula C28H24N6O4S and a molecular weight of 540.61 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-(1,3-benzoxazol-2-yl)phenyl]-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID98166239
Molecular FormulaC28H24N6O4S
Molecular Weight540.61 g/mol
Exact Mass540.16
IUPAC NameN-[3-(1,3-benzoxazol-2-yl)phenyl]-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC[C@H](c1nnc(SCC(=O)Nc2cccc(-c3nc4ccccc4o3)c2)n1C)N1C(=O)COc2ccccc21
InChIInChI=1S/C28H24N6O4S/c1-17(34-21-11-4-6-13-23(21)37-15-25(34)36)26-31-32-28(33(26)2)39-16-24(35)29-19-9-7-8-18(14-19)27-30-20-10-3-5-12-22(20)38-27/h3-14,17H,15-16H2,1-2H3,(H,29,35)/t17-/m1/s1
InChIKeyZEQSPJWFNQCRNK-QGZVFWFLSA-N
XLogP4.84
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.61
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-[[4-methyl-5-[(1S)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 98166238
N-(3,5-dimethylphenyl)-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26368428
N-(4-acetamidophenyl)-2-[[4-methyl-5-[(1S)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26368270
N-(4-cyanophenyl)-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26368283
N-(2,5-dimethylphenyl)-2-[[4-methyl-5-[(1S)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26368288
N-(2-bromophenyl)-2-[[4-methyl-5-[(1S)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26368318
N-(2-hydroxy-5-methylphenyl)-2-[[4-methyl-5-[1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 50813319
N-(2-ethoxyphenyl)-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 92894505
2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 26368345
N-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26368309
2-[[4-ethyl-5-[(1S)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 26368338
4-[(1R)-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-1,4-benzoxazin-3-one
CID 26368369

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 98166239) is N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is C[C@H](c1nnc(SCC(=O)Nc2cccc(-c3nc4ccccc4o3)c2)n1C)N1C(=O)COc2ccccc21.
What is the InChIKey of N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ZEQSPJWFNQCRNK-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H24N6O4S/c1-17(34-21-11-4-6-13-23(21)37-15-25(34)36)26-31-32-28(33(26)2)39-16-24(35)29-19-9-7-8-18(14-19)27-30-20-10-3-5-12-22(20)38-27/h3-14,17H,15-16H2,1-2H3,(H,29,35)/t17-/m1/s1.
What are the key properties of N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 540.61 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 98166239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).