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

C27H35N5O4S — CID 126172724

IUPACN-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3cc(C)ccc3C(C)C)n2CC)cc1
InChIInChI=1S/C27H35N5O4S/c1-6-32-24(15-28-25(33)16-36-23-14-19(5)8-13-22(23)18(3)4)30-31-27(32)37-17-26(34)29-20-9-11-21(12-10-20)35-7-2/h8-14,18H,6-7,15-17H2,1-5H3,(H,28,33)(H,29,34)
InChIKeyDMDNUDHRQKZJRJ-UHFFFAOYSA-N
MW525.68 g/mol
LogP4.55
Rot. Bonds13

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

N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide (PubChem CID 126172724) has the molecular formula C27H35N5O4S and a molecular weight of 525.68 g/mol. Its IUPAC name is N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
PubChem CID126172724
Molecular FormulaC27H35N5O4S
Molecular Weight525.68 g/mol
Exact Mass525.24
IUPAC NameN-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3cc(C)ccc3C(C)C)n2CC)cc1
InChIInChI=1S/C27H35N5O4S/c1-6-32-24(15-28-25(33)16-36-23-14-19(5)8-13-22(23)18(3)4)30-31-27(32)37-17-26(34)29-20-9-11-21(12-10-20)35-7-2/h8-14,18H,6-7,15-17H2,1-5H3,(H,28,33)(H,29,34)
InChIKeyDMDNUDHRQKZJRJ-UHFFFAOYSA-N
XLogP4.55
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.68
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[[4-ethyl-5-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 126165501
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-[[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-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 126163783
N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 126162922
2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 126362116
N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126166343
N-(4-ethoxyphenyl)-2-[4-ethyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3283081
2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 19643763
2-[[4-ethyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 126179763
N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 23961746
N-[[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 126170478

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
The IUPAC name of N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide (CID 126172724) is N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
The canonical SMILES for N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide is CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3cc(C)ccc3C(C)C)n2CC)cc1.
What is the InChIKey of N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
The InChIKey is DMDNUDHRQKZJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4S/c1-6-32-24(15-28-25(33)16-36-23-14-19(5)8-13-22(23)18(3)4)30-31-27(32)37-17-26(34)29-20-9-11-21(12-10-20)35-7-2/h8-14,18H,6-7,15-17H2,1-5H3,(H,28,33)(H,29,34).
What are the key properties of N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide has a molecular weight of 525.68 g/mol, XLogP of 4.55, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 126172724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).