methyl 4-methylsulfanyl-2-[[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,4-diazepane-1-carbonyl]amino]butanoate

C21H29F3N4O4S — CID 3417911

IUPACmethyl 4-methylsulfanyl-2-[[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,4-diazepane-1-carbonyl]amino]butanoate
SMILESCOC(=O)C(CCSC)NC(=O)N1CCCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C21H29F3N4O4S/c1-32-19(30)17(8-13-33-2)26-20(31)28-10-5-9-27(11-12-28)14-18(29)25-16-7-4-3-6-15(16)21(22,23)24/h3-4,6-7,17H,5,8-14H2,1-2H3,(H,25,29)(H,26,31)
InChIKeyAUZFCGNLMKPSTG-UHFFFAOYSA-N
MW490.55 g/mol
LogP2.66
Rot. Bonds8

About methyl 4-methylsulfanyl-2-[[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,4-diazepane-1-carbonyl]amino]butanoate

methyl 4-methylsulfanyl-2-[[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,4-diazepane-1-carbonyl]amino]butanoate (PubChem CID 3417911) has the molecular formula C21H29F3N4O4S and a molecular weight of 490.55 g/mol. Its IUPAC name is methyl 4-methylsulfanyl-2-[[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,4-diazepane-1-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-methylsulfanyl-2-[[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,4-diazepane-1-carbonyl]amino]butanoate
PubChem CID3417911
Molecular FormulaC21H29F3N4O4S
Molecular Weight490.55 g/mol
Exact Mass490.19
IUPAC Namemethyl 4-methylsulfanyl-2-[[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,4-diazepane-1-carbonyl]amino]butanoate
SMILESCOC(=O)C(CCSC)NC(=O)N1CCCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C21H29F3N4O4S/c1-32-19(30)17(8-13-33-2)26-20(31)28-10-5-9-27(11-12-28)14-18(29)25-16-7-4-3-6-15(16)21(22,23)24/h3-4,6-7,17H,5,8-14H2,1-2H3,(H,25,29)(H,26,31)
InChIKeyAUZFCGNLMKPSTG-UHFFFAOYSA-N
XLogP2.66
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-methylsulfanyl-2-[[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,4-diazepane-1-carbonyl]amino]butanoate with MolForge

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Related Compounds

4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-N-(4-phenylbutan-2-yl)piperazine-1-carboxamide
CID 55457980
2-(azocan-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 8583773
2-[4-(2-methoxyacetyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9429545
2-[4-[2-acetamido-3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 5176986
2-[4-[2-[4-(trifluoromethoxy)phenoxy]propanoyl]-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3692227
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 37106094
2-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 74227809
2-[4-[2-(4-methylphenyl)sulfanylpropanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 24547533
N-(2-methylpropyl)-2-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]acetamide
CID 9348957
2-[4-(3-prop-2-enoxypropanoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3697374
ethyl N-[3-methyl-1-oxo-1-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]butan-2-yl]carbamate
CID 46427267
N-[2-(trifluoromethyl)phenyl]-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 5165836

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfanyl-2-[[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,4-diazepane-1-carbonyl]amino]butanoate?
The IUPAC name of methyl 4-methylsulfanyl-2-[[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,4-diazepane-1-carbonyl]amino]butanoate (CID 3417911) is methyl 4-methylsulfanyl-2-[[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,4-diazepane-1-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 4-methylsulfanyl-2-[[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,4-diazepane-1-carbonyl]amino]butanoate?
The canonical SMILES for methyl 4-methylsulfanyl-2-[[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,4-diazepane-1-carbonyl]amino]butanoate is COC(=O)C(CCSC)NC(=O)N1CCCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of methyl 4-methylsulfanyl-2-[[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,4-diazepane-1-carbonyl]amino]butanoate?
The InChIKey is AUZFCGNLMKPSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N4O4S/c1-32-19(30)17(8-13-33-2)26-20(31)28-10-5-9-27(11-12-28)14-18(29)25-16-7-4-3-6-15(16)21(22,23)24/h3-4,6-7,17H,5,8-14H2,1-2H3,(H,25,29)(H,26,31).
What are the key properties of methyl 4-methylsulfanyl-2-[[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,4-diazepane-1-carbonyl]amino]butanoate?
methyl 4-methylsulfanyl-2-[[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,4-diazepane-1-carbonyl]amino]butanoate has a molecular weight of 490.55 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfanyl-2-[[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,4-diazepane-1-carbonyl]amino]butanoate is sourced from PubChem (CID 3417911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).