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

C28H31N5O3S — CID 126158365

IUPACN-[[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
SMILESCCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C28H31N5O3S/c1-4-33-25(16-29-26(34)17-36-22-14-12-20(13-15-22)19(2)3)31-32-28(33)37-18-27(35)30-24-11-7-9-21-8-5-6-10-23(21)24/h5-15,19H,4,16-18H2,1-3H3,(H,29,34)(H,30,35)
InChIKeyDIIDETGWDUBKKI-UHFFFAOYSA-N
MW517.66 g/mol
LogP5.00
Rot. Bonds11

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

N-[[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide (PubChem CID 126158365) has the molecular formula C28H31N5O3S and a molecular weight of 517.66 g/mol. Its IUPAC name is N-[[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-[[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
PubChem CID126158365
Molecular FormulaC28H31N5O3S
Molecular Weight517.66 g/mol
Exact Mass517.21
IUPAC NameN-[[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
SMILESCCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C28H31N5O3S/c1-4-33-25(16-29-26(34)17-36-22-14-12-20(13-15-22)19(2)3)31-32-28(33)37-18-27(35)30-24-11-7-9-21-8-5-6-10-23(21)24/h5-15,19H,4,16-18H2,1-3H3,(H,29,34)(H,30,35)
InChIKeyDIIDETGWDUBKKI-UHFFFAOYSA-N
XLogP5.00
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.66
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

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-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-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 126175476
2-chloro-N-[[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126358534
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
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-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 3140232
2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 17263360
N-[[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 126163910
2-[[5-[(2-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 17304984
N-[[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-(2,6-dimethylphenoxy)acetamide
CID 126062840

Frequently Asked Questions

What is the IUPAC name of N-[[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide?
The IUPAC name of 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) is N-[[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-[[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide?
The canonical SMILES for N-[[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide is CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cccc2ccccc12.
What is the InChIKey of N-[[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide?
The InChIKey is DIIDETGWDUBKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3S/c1-4-33-25(16-29-26(34)17-36-22-14-12-20(13-15-22)19(2)3)31-32-28(33)37-18-27(35)30-24-11-7-9-21-8-5-6-10-23(21)24/h5-15,19H,4,16-18H2,1-3H3,(H,29,34)(H,30,35).
What are the key properties of N-[[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide?
N-[[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide has a molecular weight of 517.66 g/mol, XLogP of 5.00, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 126158365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).