N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide

C21H30N4OS2 — CID 55396089

IUPACN-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
SMILESCSc1nnc(CCCNC(=O)CSCc2cccc(C)c2)n1C1CCCC1
InChIInChI=1S/C21H30N4OS2/c1-16-7-5-8-17(13-16)14-28-15-20(26)22-12-6-11-19-23-24-21(27-2)25(19)18-9-3-4-10-18/h5,7-8,13,18H,3-4,6,9-12,14-15H2,1-2H3,(H,22,26)
InChIKeyYEPVPIOKULERKP-UHFFFAOYSA-N
MW418.63 g/mol
LogP4.41
Rot. Bonds10

About N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide

N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide (PubChem CID 55396089) has the molecular formula C21H30N4OS2 and a molecular weight of 418.63 g/mol. Its IUPAC name is N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
PubChem CID55396089
Molecular FormulaC21H30N4OS2
Molecular Weight418.63 g/mol
Exact Mass418.19
IUPAC NameN-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
SMILESCSc1nnc(CCCNC(=O)CSCc2cccc(C)c2)n1C1CCCC1
InChIInChI=1S/C21H30N4OS2/c1-16-7-5-8-17(13-16)14-28-15-20(26)22-12-6-11-19-23-24-21(27-2)25(19)18-9-3-4-10-18/h5,7-8,13,18H,3-4,6,9-12,14-15H2,1-2H3,(H,22,26)
InChIKeyYEPVPIOKULERKP-UHFFFAOYSA-N
XLogP4.41
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.63
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 55396152
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(4-fluorophenyl)acetamide
CID 51213824
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(pyridin-3-ylmethyl)urea
CID 51264550
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]benzamide
CID 51213819
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-[(2,4-dimethylphenyl)sulfonylamino]propanamide
CID 55408313
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-thiophen-3-ylpropanamide
CID 55396180
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-thiophen-2-ylpropanamide
CID 78813119
1-(3-chlorophenyl)-3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]urea
CID 51250454
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]pyridine-3-carboxamide
CID 51213813
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 55396096
N-[2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 55408315
3-(2-bromophenyl)sulfanyl-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]propanamide
CID 55913115

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide (CID 55396089) is N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide is CSc1nnc(CCCNC(=O)CSCc2cccc(C)c2)n1C1CCCC1.
What is the InChIKey of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide?
The InChIKey is YEPVPIOKULERKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS2/c1-16-7-5-8-17(13-16)14-28-15-20(26)22-12-6-11-19-23-24-21(27-2)25(19)18-9-3-4-10-18/h5,7-8,13,18H,3-4,6,9-12,14-15H2,1-2H3,(H,22,26).
What are the key properties of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide?
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide has a molecular weight of 418.63 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 6 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-[(3-methylphenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 55396089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).