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

C23H25N5O3S — CID 26368338

IUPAC2-[[4-ethyl-5-[(1S)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@H](C)N1C(=O)COc2ccccc21
InChIInChI=1S/C23H25N5O3S/c1-4-27-22(16(3)28-18-7-5-6-8-19(18)31-13-21(28)30)25-26-23(27)32-14-20(29)24-17-11-9-15(2)10-12-17/h5-12,16H,4,13-14H2,1-3H3,(H,24,29)/t16-/m0/s1
InChIKeyFQBUEKDSSXGFGB-INIZCTEOSA-N
MW451.55 g/mol
LogP3.82
Rot. Bonds7

About 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

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 (PubChem CID 26368338) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[4-ethyl-5-[(1S)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
PubChem CID26368338
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name2-[[4-ethyl-5-[(1S)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@H](C)N1C(=O)COc2ccccc21
InChIInChI=1S/C23H25N5O3S/c1-4-27-22(16(3)28-18-7-5-6-8-19(18)31-13-21(28)30)25-26-23(27)32-14-20(29)24-17-11-9-15(2)10-12-17/h5-12,16H,4,13-14H2,1-3H3,(H,24,29)/t16-/m0/s1
InChIKeyFQBUEKDSSXGFGB-INIZCTEOSA-N
XLogP3.82
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-(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-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-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
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-(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-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-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 40715243
2-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 17305687
N-[(1R)-1-[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126155505
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@H](C)N1C(=O)COc2ccccc21.
What is the InChIKey of 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?
The InChIKey is FQBUEKDSSXGFGB-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-4-27-22(16(3)28-18-7-5-6-8-19(18)31-13-21(28)30)25-26-23(27)32-14-20(29)24-17-11-9-15(2)10-12-17/h5-12,16H,4,13-14H2,1-3H3,(H,24,29)/t16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 451.55 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 26368338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).