N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide

C21H27N5O3S — CID 55508097

IUPACN-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
SMILESCSc1nnc(CCCNC(=O)C(C)n2c(=O)oc3ccccc32)n1C1CCCC1
InChIInChI=1S/C21H27N5O3S/c1-14(25-16-10-5-6-11-17(16)29-21(25)28)19(27)22-13-7-12-18-23-24-20(30-2)26(18)15-8-3-4-9-15/h5-6,10-11,14-15H,3-4,7-9,12-13H2,1-2H3,(H,22,27)
InChIKeyCMZYFWXZHWIJNZ-UHFFFAOYSA-N
MW429.55 g/mol
LogP3.33
Rot. Bonds8

About N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide

N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide (PubChem CID 55508097) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide.

Molecular Properties

Compound NameN-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
PubChem CID55508097
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC NameN-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
SMILESCSc1nnc(CCCNC(=O)C(C)n2c(=O)oc3ccccc32)n1C1CCCC1
InChIInChI=1S/C21H27N5O3S/c1-14(25-16-10-5-6-11-17(16)29-21(25)28)19(27)22-13-7-12-18-23-24-20(30-2)26(18)15-8-3-4-9-15/h5-6,10-11,14-15H,3-4,7-9,12-13H2,1-2H3,(H,22,27)
InChIKeyCMZYFWXZHWIJNZ-UHFFFAOYSA-N
XLogP3.33
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The IUPAC name of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide (CID 55508097) is N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide.
What is the SMILES notation for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The canonical SMILES for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide is CSc1nnc(CCCNC(=O)C(C)n2c(=O)oc3ccccc32)n1C1CCCC1.
What is the InChIKey of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The InChIKey is CMZYFWXZHWIJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-14(25-16-10-5-6-11-17(16)29-21(25)28)19(27)22-13-7-12-18-23-24-20(30-2)26(18)15-8-3-4-9-15/h5-6,10-11,14-15H,3-4,7-9,12-13H2,1-2H3,(H,22,27).
What are the key properties of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide has a molecular weight of 429.55 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide is sourced from PubChem (CID 55508097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).