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

C18H22N4O3S — CID 23802801

IUPAC[2-(cyclopentylamino)-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
SMILESCSc1nnc(C)n1-c1ccc(C(=O)OCC(=O)NC2CCCC2)cc1
InChIInChI=1S/C18H22N4O3S/c1-12-20-21-18(26-2)22(12)15-9-7-13(8-10-15)17(24)25-11-16(23)19-14-5-3-4-6-14/h7-10,14H,3-6,11H2,1-2H3,(H,19,23)
InChIKeyXNJKFDVDHDCUGF-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.51
Rot. Bonds6

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

[2-(cyclopentylamino)-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate (PubChem CID 23802801) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is [2-(cyclopentylamino)-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate.

Molecular Properties

Compound Name[2-(cyclopentylamino)-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
PubChem CID23802801
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name[2-(cyclopentylamino)-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
SMILESCSc1nnc(C)n1-c1ccc(C(=O)OCC(=O)NC2CCCC2)cc1
InChIInChI=1S/C18H22N4O3S/c1-12-20-21-18(26-2)22(12)15-9-7-13(8-10-15)17(24)25-11-16(23)19-14-5-3-4-6-14/h7-10,14H,3-6,11H2,1-2H3,(H,19,23)
InChIKeyXNJKFDVDHDCUGF-UHFFFAOYSA-N
XLogP2.51
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

[2-(cycloheptylamino)-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23859958
[2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 25038462
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-oxo-2-[(3-oxo-2-phenyl-1H-pyrazol-5-yl)amino]ethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23943605
[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
[2-(cyclopentylamino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 2680572

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?
The IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate (CID 23802801) is [2-(cyclopentylamino)-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate.
What is the SMILES notation for [2-(cyclopentylamino)-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?
The canonical SMILES for [2-(cyclopentylamino)-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate is CSc1nnc(C)n1-c1ccc(C(=O)OCC(=O)NC2CCCC2)cc1.
What is the InChIKey of [2-(cyclopentylamino)-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?
The InChIKey is XNJKFDVDHDCUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-12-20-21-18(26-2)22(12)15-9-7-13(8-10-15)17(24)25-11-16(23)19-14-5-3-4-6-14/h7-10,14H,3-6,11H2,1-2H3,(H,19,23).
What are the key properties of [2-(cyclopentylamino)-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate?
[2-(cyclopentylamino)-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate has a molecular weight of 374.47 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylamino)-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate is sourced from PubChem (CID 23802801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).