[2-(cycloheptylamino)-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate

C20H26N4O3S — CID 23859958

IUPAC[2-(cycloheptylamino)-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
SMILESCSc1nnc(C)n1-c1ccc(C(=O)OCC(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C20H26N4O3S/c1-14-22-23-20(28-2)24(14)17-11-9-15(10-12-17)19(26)27-13-18(25)21-16-7-5-3-4-6-8-16/h9-12,16H,3-8,13H2,1-2H3,(H,21,25)
InChIKeyIRCHEIMKNUDSDK-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.29
Rot. Bonds6

About [2-(cycloheptylamino)-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate

[2-(cycloheptylamino)-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate (PubChem CID 23859958) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
PubChem CID23859958
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
SMILESCSc1nnc(C)n1-c1ccc(C(=O)OCC(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C20H26N4O3S/c1-14-22-23-20(28-2)24(14)17-11-9-15(10-12-17)19(26)27-13-18(25)21-16-7-5-3-4-6-8-16/h9-12,16H,3-8,13H2,1-2H3,(H,21,25)
InChIKeyIRCHEIMKNUDSDK-UHFFFAOYSA-N
XLogP3.29
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(cycloheptylamino)-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate with MolForge

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Related Compounds

[2-(cyclopentylamino)-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23802801
N-cycloheptyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 977665
N-cyclooctyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4265490
[2-(cycloheptylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7541782
[2-(cyclooctylamino)-2-oxoethyl] 4-hydroxybenzoate
CID 2432953
[2-(cycloheptylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2376879
N-cycloheptyl-4-(3,5-dimethyl-1,2,4-triazol-4-yl)benzamide
CID 22583363
[2-(cycloheptylamino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 2430435
[2-(cycloheptylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2351080
[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23831438
[2-(cyclopentylamino)-2-oxoethyl] 4-benzoylbenzoate
CID 2606533
(2R)-N-cyclohexyl-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40652851

Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate (CID 23859958) is [2-(cycloheptylamino)-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate is CSc1nnc(C)n1-c1ccc(C(=O)OCC(=O)NC2CCCCCC2)cc1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?
The InChIKey is IRCHEIMKNUDSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-14-22-23-20(28-2)24(14)17-11-9-15(10-12-17)19(26)27-13-18(25)21-16-7-5-3-4-6-8-16/h9-12,16H,3-8,13H2,1-2H3,(H,21,25).
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?
[2-(cycloheptylamino)-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate has a molecular weight of 402.52 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptylamino)-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate is sourced from PubChem (CID 23859958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).