4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(thiophen-2-ylmethyl)butanamide

C18H22N2O3S2 — CID 24818374

IUPAC4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(thiophen-2-ylmethyl)butanamide
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)NCc1cccs1
InChIInChI=1S/C18H22N2O3S2/c1-24-11-9-16(18(22)19-12-15-8-5-10-25-15)20-17(21)13-23-14-6-3-2-4-7-14/h2-8,10,16H,9,11-13H2,1H3,(H,19,22)(H,20,21)
InChIKeyXJRRZOUVJXOGHR-UHFFFAOYSA-N
MW378.52 g/mol
LogP2.68
Rot. Bonds10

About 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(thiophen-2-ylmethyl)butanamide

4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(thiophen-2-ylmethyl)butanamide (PubChem CID 24818374) has the molecular formula C18H22N2O3S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(thiophen-2-ylmethyl)butanamide.

Molecular Properties

Compound Name4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(thiophen-2-ylmethyl)butanamide
PubChem CID24818374
Molecular FormulaC18H22N2O3S2
Molecular Weight378.52 g/mol
Exact Mass378.11
IUPAC Name4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(thiophen-2-ylmethyl)butanamide
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)NCc1cccs1
InChIInChI=1S/C18H22N2O3S2/c1-24-11-9-16(18(22)19-12-15-8-5-10-25-15)20-17(21)13-23-14-6-3-2-4-7-14/h2-8,10,16H,9,11-13H2,1H3,(H,19,22)(H,20,21)
InChIKeyXJRRZOUVJXOGHR-UHFFFAOYSA-N
XLogP2.68
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

RU-Ski 43
CID 46006640
2-(4-methylphenoxy)-N-[(thiophen-2-yl)methyl]acetamide
CID 2092599
N-ethyl-2-(4-methoxyphenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 67511677
2-(4-methylphenoxy)-N-propan-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 67512058
N-ethyl-2-(4-fluorophenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 67512148
2-(2-methoxyphenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 2562431
N-tert-Butyl-2-(4-{[(thiophen-2-ylmethyl)-amino]-methyl}-phenoxy)-acetamide
CID 2964136
N-(2-phenoxyethyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 2997724
2,3-Dihydro-benzo[1,4]dioxine-2-carboxylic acid (tert-butylcarbamoyl-methyl)-thiophen-2-ylmethyl-amide
CID 3190317
N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-(2-propan-2-ylphenoxy)acetamide
CID 4964222
2-(4-chlorophenoxy)-2-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)propanamide
CID 17481018
N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 25162730

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(thiophen-2-ylmethyl)butanamide?
The IUPAC name of 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(thiophen-2-ylmethyl)butanamide (CID 24818374) is 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(thiophen-2-ylmethyl)butanamide.
What is the SMILES notation for 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(thiophen-2-ylmethyl)butanamide?
The canonical SMILES for 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(thiophen-2-ylmethyl)butanamide is CSCCC(NC(=O)COc1ccccc1)C(=O)NCc1cccs1.
What is the InChIKey of 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(thiophen-2-ylmethyl)butanamide?
The InChIKey is XJRRZOUVJXOGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S2/c1-24-11-9-16(18(22)19-12-15-8-5-10-25-15)20-17(21)13-23-14-6-3-2-4-7-14/h2-8,10,16H,9,11-13H2,1H3,(H,19,22)(H,20,21).
What are the key properties of 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(thiophen-2-ylmethyl)butanamide?
4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(thiophen-2-ylmethyl)butanamide has a molecular weight of 378.52 g/mol, XLogP of 2.68, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-(thiophen-2-ylmethyl)butanamide is sourced from PubChem (CID 24818374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).