N-[[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide

C25H30BrN5O3S — CID 126175476

IUPACN-[[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
SMILESCCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C25H30BrN5O3S/c1-5-31-22(13-27-23(32)14-34-20-9-6-18(7-10-20)16(2)3)29-30-25(31)35-15-24(33)28-21-11-8-19(26)12-17(21)4/h6-12,16H,5,13-15H2,1-4H3,(H,27,32)(H,28,33)
InChIKeyPPGGUKCWUULICV-UHFFFAOYSA-N
MW560.52 g/mol
LogP4.92
Rot. Bonds11

About N-[[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide

N-[[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide (PubChem CID 126175476) has the molecular formula C25H30BrN5O3S and a molecular weight of 560.52 g/mol. Its IUPAC name is N-[[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-[[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
PubChem CID126175476
Molecular FormulaC25H30BrN5O3S
Molecular Weight560.52 g/mol
Exact Mass559.13
IUPAC NameN-[[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
SMILESCCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C25H30BrN5O3S/c1-5-31-22(13-27-23(32)14-34-20-9-6-18(7-10-20)16(2)3)29-30-25(31)35-15-24(33)28-21-11-8-19(26)12-17(21)4/h6-12,16H,5,13-15H2,1-4H3,(H,27,32)(H,28,33)
InChIKeyPPGGUKCWUULICV-UHFFFAOYSA-N
XLogP4.92
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.52
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide with MolForge

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Related Compounds

N-(4-bromo-2-methylphenyl)-2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042613
N-[[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 126370013
N-[[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 126158365
N-[[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 126170846
N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19632431
N-[[4-ethyl-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 5185061
N-[[4-ethyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 126162610
N-(4-bromo-2-methylphenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126355325
N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 2941473
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide
CID 16513843
N-[[5-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(2,6-dimethylphenoxy)acetamide
CID 126072329
N-[[4-ethyl-5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 126160041

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide?
The IUPAC name of N-[[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide (CID 126175476) is N-[[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-[[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide?
The canonical SMILES for N-[[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide is CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1C.
What is the InChIKey of N-[[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide?
The InChIKey is PPGGUKCWUULICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN5O3S/c1-5-31-22(13-27-23(32)14-34-20-9-6-18(7-10-20)16(2)3)29-30-25(31)35-15-24(33)28-21-11-8-19(26)12-17(21)4/h6-12,16H,5,13-15H2,1-4H3,(H,27,32)(H,28,33).
What are the key properties of N-[[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide?
N-[[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide has a molecular weight of 560.52 g/mol, XLogP of 4.92, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 126175476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).