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

C23H25N5O4S — CID 92894505

IUPACN-(2-ethoxyphenyl)-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccccc1NC(=O)CSc1nnc([C@@H](C)N2C(=O)COc3ccccc32)n1C
InChIInChI=1S/C23H25N5O4S/c1-4-31-18-11-7-5-9-16(18)24-20(29)14-33-23-26-25-22(27(23)3)15(2)28-17-10-6-8-12-19(17)32-13-21(28)30/h5-12,15H,4,13-14H2,1-3H3,(H,24,29)/t15-/m1/s1
InChIKeyPILSERUPSZHWRM-OAHLLOKOSA-N
MW467.55 g/mol
LogP3.43
Rot. Bonds8

About 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

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 (PubChem CID 92894505) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID92894505
Molecular FormulaC23H25N5O4S
Molecular Weight467.55 g/mol
Exact Mass467.16
IUPAC NameN-(2-ethoxyphenyl)-2-[[4-methyl-5-[(1R)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccccc1NC(=O)CSc1nnc([C@@H](C)N2C(=O)COc3ccccc32)n1C
InChIInChI=1S/C23H25N5O4S/c1-4-31-18-11-7-5-9-16(18)24-20(29)14-33-23-26-25-22(27(23)3)15(2)28-17-10-6-8-12-19(17)32-13-21(28)30/h5-12,15H,4,13-14H2,1-3H3,(H,24,29)/t15-/m1/s1
InChIKeyPILSERUPSZHWRM-OAHLLOKOSA-N
XLogP3.43
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-(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-(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-(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
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-(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-(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
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
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccccc1NC(=O)CSc1nnc([C@@H](C)N2C(=O)COc3ccccc32)n1C.
What is the InChIKey of 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?
The InChIKey is PILSERUPSZHWRM-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H25N5O4S/c1-4-31-18-11-7-5-9-16(18)24-20(29)14-33-23-26-25-22(27(23)3)15(2)28-17-10-6-8-12-19(17)32-13-21(28)30/h5-12,15H,4,13-14H2,1-3H3,(H,24,29)/t15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 467.55 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 92894505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).