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

C23H24N6O4S — CID 26368270

IUPACN-(4-acetamidophenyl)-2-[[4-methyl-5-[(1S)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2nnc([C@H](C)N3C(=O)COc4ccccc43)n2C)cc1
InChIInChI=1S/C23H24N6O4S/c1-14(29-18-6-4-5-7-19(18)33-12-21(29)32)22-26-27-23(28(22)3)34-13-20(31)25-17-10-8-16(9-11-17)24-15(2)30/h4-11,14H,12-13H2,1-3H3,(H,24,30)(H,25,31)/t14-/m0/s1
InChIKeyWFOFEPXDAAUDNX-AWEZNQCLSA-N
MW480.55 g/mol
LogP2.99
Rot. Bonds7

About 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

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 (PubChem CID 26368270) has the molecular formula C23H24N6O4S and a molecular weight of 480.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[[4-methyl-5-[(1S)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID26368270
Molecular FormulaC23H24N6O4S
Molecular Weight480.55 g/mol
Exact Mass480.16
IUPAC NameN-(4-acetamidophenyl)-2-[[4-methyl-5-[(1S)-1-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2nnc([C@H](C)N3C(=O)COc4ccccc43)n2C)cc1
InChIInChI=1S/C23H24N6O4S/c1-14(29-18-6-4-5-7-19(18)33-12-21(29)32)22-26-27-23(28(22)3)34-13-20(31)25-17-10-8-16(9-11-17)24-15(2)30/h4-11,14H,12-13H2,1-3H3,(H,24,30)(H,25,31)/t14-/m0/s1
InChIKeyWFOFEPXDAAUDNX-AWEZNQCLSA-N
XLogP2.99
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-(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-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-(2,5-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
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-(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
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-[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
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-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)Nc1ccc(NC(=O)CSc2nnc([C@H](C)N3C(=O)COc4ccccc43)n2C)cc1.
What is the InChIKey of 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?
The InChIKey is WFOFEPXDAAUDNX-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H24N6O4S/c1-14(29-18-6-4-5-7-19(18)33-12-21(29)32)22-26-27-23(28(22)3)34-13-20(31)25-17-10-8-16(9-11-17)24-15(2)30/h4-11,14H,12-13H2,1-3H3,(H,24,30)(H,25,31)/t14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 480.55 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 26368270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).