2-(4-methoxyphenyl)-N-[(1R)-1-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide

C23H26N6O5S — CID 2220033

IUPAC2-(4-methoxyphenyl)-N-[(1R)-1-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
SMILESCOc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2C)cc1
InChIInChI=1S/C23H26N6O5S/c1-14-5-8-17(12-19(14)29(32)33)25-21(31)13-35-23-27-26-22(28(23)3)15(2)24-20(30)11-16-6-9-18(34-4)10-7-16/h5-10,12,15H,11,13H2,1-4H3,(H,24,30)(H,25,31)/t15-/m1/s1
InChIKeyWROKBCDCKQPAGI-OAHLLOKOSA-N
MW498.57 g/mol
LogP3.19
Rot. Bonds10

About 2-(4-methoxyphenyl)-N-[(1R)-1-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide

2-(4-methoxyphenyl)-N-[(1R)-1-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide (PubChem CID 2220033) has the molecular formula C23H26N6O5S and a molecular weight of 498.57 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-[(1R)-1-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-N-[(1R)-1-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
PubChem CID2220033
Molecular FormulaC23H26N6O5S
Molecular Weight498.57 g/mol
Exact Mass498.17
IUPAC Name2-(4-methoxyphenyl)-N-[(1R)-1-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
SMILESCOc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2C)cc1
InChIInChI=1S/C23H26N6O5S/c1-14-5-8-17(12-19(14)29(32)33)25-21(31)13-35-23-27-26-22(28(23)3)15(2)24-20(30)11-16-6-9-18(34-4)10-7-16/h5-10,12,15H,11,13H2,1-4H3,(H,24,30)(H,25,31)/t15-/m1/s1
InChIKeyWROKBCDCKQPAGI-OAHLLOKOSA-N
XLogP3.19
TPSA141.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(4-methoxyphenyl)-N-[(1R)-1-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide with MolForge

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Related Compounds

4-methoxy-N-[(1S)-2-methyl-1-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 124553773
4-methoxy-N-[(1R)-2-methyl-1-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 124553772
N-[(1S)-1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 124550425
N-[1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 4016561
2-fluoro-N-[1-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4208611
N-[[4-ethyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 126179485
2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 126177127
2-[4-ethyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 2220031
2-[[5-[(1R)-1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 126163905
2-(4-methoxyphenyl)-N-[(1R)-1-[5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 27105051
N-[1-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 3345077
N-[(1R)-1-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 1292862

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-N-[(1R)-1-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide?
The IUPAC name of 2-(4-methoxyphenyl)-N-[(1R)-1-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide (CID 2220033) is 2-(4-methoxyphenyl)-N-[(1R)-1-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide.
What is the SMILES notation for 2-(4-methoxyphenyl)-N-[(1R)-1-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide?
The canonical SMILES for 2-(4-methoxyphenyl)-N-[(1R)-1-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide is COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2C)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-N-[(1R)-1-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide?
The InChIKey is WROKBCDCKQPAGI-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H26N6O5S/c1-14-5-8-17(12-19(14)29(32)33)25-21(31)13-35-23-27-26-22(28(23)3)15(2)24-20(30)11-16-6-9-18(34-4)10-7-16/h5-10,12,15H,11,13H2,1-4H3,(H,24,30)(H,25,31)/t15-/m1/s1.
What are the key properties of 2-(4-methoxyphenyl)-N-[(1R)-1-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide?
2-(4-methoxyphenyl)-N-[(1R)-1-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide has a molecular weight of 498.57 g/mol, XLogP of 3.19, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-N-[(1R)-1-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide is sourced from PubChem (CID 2220033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).